Molecule SMILES: OC1CC2CC12CC=O
Rotational constants A, B, C (GHz): 2.95843, 1.11155, 0.94425
Dipole moment mu (Debye): 3.986
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1277.8397
Zero-point vibrational energy (Hartree): 0.157549
Internal energy at 0 K (Hartree): -423.002705
Internal energy at 298.15 K (Hartree): -422.993649
Enthalpy at 298.15 K (Hartree): -422.992705
Free energy at 298.15 K (Hartree): -423.037393
Heat capacity at 298.15 K (cal/mol K): 33.27
Atomization energy at 0 K (kcal/mol): -1847.0181482171
Atomization energy at 298.15 K (kcal/mol): -1858.222321412
Atomization enthalpy at 298.15 K (kcal/mol): -1868.89122943
Atomization free energy at 298.15 K (kcal/mol): -1719.27425856