Molecule SMILES: O=CC12NC1CC1CC21
Rotational constants A, B, C (GHz): 3.49018, 1.38053, 1.21273
Dipole moment mu (Debye): 2.4443
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1057.126
Zero-point vibrational energy (Hartree): 0.149329
Internal energy at 0 K (Hartree): -401.932545
Internal energy at 298.15 K (Hartree): -401.92524
Enthalpy at 298.15 K (Hartree): -401.924295
Free energy at 298.15 K (Hartree): -401.964114
Heat capacity at 298.15 K (cal/mol K): 29.211
Atomization energy at 0 K (kcal/mol): -1791.063798196
Atomization energy at 298.15 K (kcal/mol): -1802.478186906
Atomization enthalpy at 298.15 K (kcal/mol): -1812.55347141
Atomization free energy at 298.15 K (kcal/mol): -1667.996105607