Molecule SMILES: C1C2CC11N=COC21
Rotational constants A, B, C (GHz): 4.52478, 2.33703, 2.064
Dipole moment mu (Debye): 1.5657
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 691.1071
Zero-point vibrational energy (Hartree): 0.1217
Internal energy at 0 K (Hartree): -362.583851
Internal energy at 298.15 K (Hartree): -362.578526
Enthalpy at 298.15 K (Hartree): -362.577582
Free energy at 298.15 K (Hartree): -362.612917
Heat capacity at 298.15 K (cal/mol K): 22.446
Atomization energy at 0 K (kcal/mol): -1476.445845812
Atomization energy at 298.15 K (kcal/mol): -1486.4364166011
Atomization enthalpy at 298.15 K (kcal/mol): -1494.733968108
Atomization free energy at 298.15 K (kcal/mol): -1374.305578373