Molecule SMILES: CC12C3CN3C3C1OC23
Rotational constants A, B, C (GHz): 2.93968, 1.99399, 1.48426
Dipole moment mu (Debye): 1.7658
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 912.8831
Zero-point vibrational energy (Hartree): 0.148749
Internal energy at 0 K (Hartree): -401.851616
Internal energy at 298.15 K (Hartree): -401.844908
Enthalpy at 298.15 K (Hartree): -401.843964
Free energy at 298.15 K (Hartree): -401.882192
Heat capacity at 298.15 K (cal/mol K): 28.29
Atomization energy at 0 K (kcal/mol): -1740.280122335
Atomization energy at 298.15 K (kcal/mol): -1752.069133918
Atomization enthalpy at 298.15 K (kcal/mol): -1762.145045931
Atomization free energy at 298.15 K (kcal/mol): -1616.589313309