Molecule SMILES: OC1CC2CC=CC12O
Rotational constants A, B, C (GHz): 2.32602, 1.59365, 1.44067
Dipole moment mu (Debye): 1.6672
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1026.5317
Zero-point vibrational energy (Hartree): 0.15936
Internal energy at 0 K (Hartree): -423.023318
Internal energy at 298.15 K (Hartree): -423.015
Enthalpy at 298.15 K (Hartree): -423.014055
Free energy at 298.15 K (Hartree): -423.055866
Heat capacity at 298.15 K (cal/mol K): 32.76
Atomization energy at 0 K (kcal/mol): -1859.9529912341
Atomization energy at 298.15 K (kcal/mol): -1871.620266071
Atomization enthalpy at 298.15 K (kcal/mol): -1882.28854658
Atomization free energy at 298.15 K (kcal/mol): -1730.866232317