Molecule SMILES: OC1CC2CC1C1CN21
Rotational constants A, B, C (GHz): 2.86239, 1.70924, 1.51611
Dipole moment mu (Debye): 1.5996
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 961.8158
Zero-point vibrational energy (Hartree): 0.174919
Internal energy at 0 K (Hartree): -403.127945
Internal energy at 298.15 K (Hartree): -403.121027
Enthalpy at 298.15 K (Hartree): -403.120083
Free energy at 298.15 K (Hartree): -403.158859
Heat capacity at 298.15 K (cal/mol K): 29.605
Atomization energy at 0 K (kcal/mol): -1913.3364368821
Atomization energy at 298.15 K (kcal/mol): -1926.7707770631
Atomization enthalpy at 298.15 K (kcal/mol): -1938.032681086
Atomization free energy at 298.15 K (kcal/mol): -1776.4867641261