Molecule SMILES: O=CC12C3C4C3N1CC24
Rotational constants A, B, C (GHz): 3.40279, 1.66192, 1.4475
Dipole moment mu (Debye): 3.0996
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.1933
Electronic spatial extent r2 (Bohr^2): 916.1255
Zero-point vibrational energy (Hartree): 0.124942
Internal energy at 0 K (Hartree): -400.655166
Internal energy at 298.15 K (Hartree): -400.648522
Enthalpy at 298.15 K (Hartree): -400.647578
Free energy at 298.15 K (Hartree): -400.686471
Heat capacity at 298.15 K (cal/mol K): 26.255
Atomization energy at 0 K (kcal/mol): -1617.3485991991
Atomization energy at 298.15 K (kcal/mol): -1627.4006658701
Atomization enthalpy at 298.15 K (kcal/mol): -1636.290585873
Atomization free energy at 298.15 K (kcal/mol): -1507.4862060061