Molecule SMILES: O=CC1C2CC3CN2C13
Rotational constants A, B, C (GHz): 3.97696, 1.3989, 1.30181
Dipole moment mu (Debye): 1.793
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1004.9793
Zero-point vibrational energy (Hartree): 0.149863
Internal energy at 0 K (Hartree): -401.897814
Internal energy at 298.15 K (Hartree): -401.890992
Enthalpy at 298.15 K (Hartree): -401.890047
Free energy at 298.15 K (Hartree): -401.929321
Heat capacity at 298.15 K (cal/mol K): 27.255
Atomization energy at 0 K (kcal/mol): -1769.269783117
Atomization energy at 298.15 K (kcal/mol): -1780.987258674
Atomization enthalpy at 298.15 K (kcal/mol): -1791.062543178
Atomization free energy at 298.15 K (kcal/mol): -1646.16318497