Molecule SMILES: OC1CN2CC2CC=C1
Rotational constants A, B, C (GHz): 2.33483, 1.76985, 1.28894
Dipole moment mu (Debye): 2.5675
Isotropic polarizability alpha (Bohr^3): 80.28
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1050.8649
Zero-point vibrational energy (Hartree): 0.172661
Internal energy at 0 K (Hartree): -403.112969
Internal energy at 298.15 K (Hartree): -403.104798
Enthalpy at 298.15 K (Hartree): -403.103854
Free energy at 298.15 K (Hartree): -403.145285
Heat capacity at 298.15 K (cal/mol K): 32.308
Atomization energy at 0 K (kcal/mol): -1903.938862098
Atomization energy at 298.15 K (kcal/mol): -1916.5869335021
Atomization enthalpy at 298.15 K (kcal/mol): -1927.848837525
Atomization free energy at 298.15 K (kcal/mol): -1767.96895696