Molecule SMILES: C1C2C=CC3(COC3)N12
Rotational constants A, B, C (GHz): 3.5944, 1.43424, 1.26831
Dipole moment mu (Debye): 2.6843
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1025.4814
Zero-point vibrational energy (Hartree): 0.149065
Internal energy at 0 K (Hartree): -401.899455
Internal energy at 298.15 K (Hartree): -401.892223
Enthalpy at 298.15 K (Hartree): -401.891279
Free energy at 298.15 K (Hartree): -401.931457
Heat capacity at 298.15 K (cal/mol K): 28.449
Atomization energy at 0 K (kcal/mol): -1770.2995253861
Atomization energy at 298.15 K (kcal/mol): -1781.7597222531
Atomization enthalpy at 298.15 K (kcal/mol): -1791.835634266
Atomization free energy at 298.15 K (kcal/mol): -1647.5035441941