Molecule SMILES: CC1C2C(C=O)C2C1O
Rotational constants A, B, C (GHz): 2.2605, 1.30921, 1.28602
Dipole moment mu (Debye): 4.6195
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1133.593
Zero-point vibrational energy (Hartree): 0.158074
Internal energy at 0 K (Hartree): -423.000352
Internal energy at 298.15 K (Hartree): -422.991393
Enthalpy at 298.15 K (Hartree): -422.990449
Free energy at 298.15 K (Hartree): -423.034009
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -1845.5416195401
Atomization energy at 298.15 K (kcal/mol): -1856.8066611081
Atomization enthalpy at 298.15 K (kcal/mol): -1867.4755691261
Atomization free energy at 298.15 K (kcal/mol): -1717.1507681041