Molecule SMILES: OC1C2CC1C(C2)C=O
Rotational constants A, B, C (GHz): 3.97726, 1.13061, 1.09922
Dipole moment mu (Debye): 1.0905
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 1149.7089
Zero-point vibrational energy (Hartree): 0.159989
Internal energy at 0 K (Hartree): -423.018208
Internal energy at 298.15 K (Hartree): -423.010167
Enthalpy at 298.15 K (Hartree): -423.009223
Free energy at 298.15 K (Hartree): -423.050902
Heat capacity at 298.15 K (cal/mol K): 31.083
Atomization energy at 0 K (kcal/mol): -1856.7464202441
Atomization energy at 298.15 K (kcal/mol): -1868.5875150741
Atomization enthalpy at 298.15 K (kcal/mol): -1879.256423092
Atomization free energy at 298.15 K (kcal/mol): -1727.751277641