Molecule SMILES: OC1C=CC2CC12C=O
Rotational constants A, B, C (GHz): 2.6442, 1.52317, 1.17907
Dipole moment mu (Debye): 2.8599
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1059.402
Zero-point vibrational energy (Hartree): 0.135557
Internal energy at 0 K (Hartree): -421.828722
Internal energy at 298.15 K (Hartree): -421.820649
Enthalpy at 298.15 K (Hartree): -421.819705
Free energy at 298.15 K (Hartree): -421.861295
Heat capacity at 298.15 K (cal/mol K): 30.742
Atomization energy at 0 K (kcal/mol): -1738.1848697841
Atomization energy at 298.15 K (kcal/mol): -1748.228778838
Atomization enthalpy at 298.15 K (kcal/mol): -1757.711694846
Atomization free energy at 298.15 K (kcal/mol): -1622.484760364