Molecule SMILES: CC12NC1COCC=C2
Rotational constants A, B, C (GHz): 2.70265, 1.56984, 1.15048
Dipole moment mu (Debye): 2.4923
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1120.3851
Zero-point vibrational energy (Hartree): 0.172272
Internal energy at 0 K (Hartree): -403.120186
Internal energy at 298.15 K (Hartree): -403.111996
Enthalpy at 298.15 K (Hartree): -403.111052
Free energy at 298.15 K (Hartree): -403.152825
Heat capacity at 298.15 K (cal/mol K): 32.166
Atomization energy at 0 K (kcal/mol): -1908.467594551
Atomization energy at 298.15 K (kcal/mol): -1921.103743284
Atomization enthalpy at 298.15 K (kcal/mol): -1932.365647307
Atomization free energy at 298.15 K (kcal/mol): -1772.70037482