Molecule SMILES: OC1C2CC=CC12C=O
Rotational constants A, B, C (GHz): 2.63019, 1.46214, 1.23279
Dipole moment mu (Debye): 2.8799
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1058.3426
Zero-point vibrational energy (Hartree): 0.135708
Internal energy at 0 K (Hartree): -421.830011
Internal energy at 298.15 K (Hartree): -421.822098
Enthalpy at 298.15 K (Hartree): -421.821154
Free energy at 298.15 K (Hartree): -421.862347
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1738.9937288851
Atomization energy at 298.15 K (kcal/mol): -1749.138039379
Atomization enthalpy at 298.15 K (kcal/mol): -1758.620955387
Atomization free energy at 298.15 K (kcal/mol): -1623.1448998321