Molecule SMILES: C1C2C3OC3C3(CC3)N12
Rotational constants A, B, C (GHz): 2.90099, 1.8071, 1.43546
Dipole moment mu (Debye): 0.9974
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 950.9623
Zero-point vibrational energy (Hartree): 0.148961
Internal energy at 0 K (Hartree): -401.887215
Internal energy at 298.15 K (Hartree): -401.88034
Enthalpy at 298.15 K (Hartree): -401.879395
Free energy at 298.15 K (Hartree): -401.918198
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1762.6188152261
Atomization energy at 298.15 K (kcal/mol): -1774.303032806
Atomization enthalpy at 298.15 K (kcal/mol): -1784.37831731
Atomization free energy at 298.15 K (kcal/mol): -1639.183402363