Molecule SMILES: O=CC12CN1CC1CC21
Rotational constants A, B, C (GHz): 3.42043, 1.38518, 1.21663
Dipole moment mu (Debye): 3.8962
Isotropic polarizability alpha (Bohr^3): 75.62
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1058.3835
Zero-point vibrational energy (Hartree): 0.148367
Internal energy at 0 K (Hartree): -401.916379
Internal energy at 298.15 K (Hartree): -401.90884
Enthalpy at 298.15 K (Hartree): -401.907896
Free energy at 298.15 K (Hartree): -401.948471
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1780.919487702
Atomization energy at 298.15 K (kcal/mol): -1792.1870393061
Atomization enthalpy at 298.15 K (kcal/mol): -1802.262951319
Atomization free energy at 298.15 K (kcal/mol): -1658.17998232