Molecule SMILES: O=CN1CC2CCC=C12
Rotational constants A, B, C (GHz): 4.3701, 1.09359, 0.92273
Dipole moment mu (Debye): 3.4143
Isotropic polarizability alpha (Bohr^3): 83.41
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1254.2347
Zero-point vibrational energy (Hartree): 0.149305
Internal energy at 0 K (Hartree): -401.950808
Internal energy at 298.15 K (Hartree): -401.943093
Enthalpy at 298.15 K (Hartree): -401.942149
Free energy at 298.15 K (Hartree): -401.98337
Heat capacity at 298.15 K (cal/mol K): 29.365
Atomization energy at 0 K (kcal/mol): -1802.523995063
Atomization energy at 298.15 K (kcal/mol): -1813.681105083
Atomization enthalpy at 298.15 K (kcal/mol): -1823.757017096
Atomization free energy at 298.15 K (kcal/mol): -1680.079418911