Molecule SMILES: CC1N2C(CC12C)C=O
Rotational constants A, B, C (GHz): 2.61901, 1.28659, 1.03632
Dipole moment mu (Debye): 3.0272
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1231.1643
Zero-point vibrational energy (Hartree): 0.16885
Internal energy at 0 K (Hartree): -403.120886
Internal energy at 298.15 K (Hartree): -403.111579
Enthalpy at 298.15 K (Hartree): -403.110635
Free energy at 298.15 K (Hartree): -403.15502
Heat capacity at 298.15 K (cal/mol K): 34.457
Atomization energy at 0 K (kcal/mol): -1908.906850851
Atomization energy at 298.15 K (kcal/mol): -1920.8420720311
Atomization enthalpy at 298.15 K (kcal/mol): -1932.103976054
Atomization free energy at 298.15 K (kcal/mol): -1774.077757075