Molecule SMILES: CC1C2C(CO)C2C1O
Rotational constants A, B, C (GHz): 2.24017, 1.41414, 1.31551
Dipole moment mu (Debye): 3.4066
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1129.215
Zero-point vibrational energy (Hartree): 0.182499
Internal energy at 0 K (Hartree): -424.186152
Internal energy at 298.15 K (Hartree): -424.176828
Enthalpy at 298.15 K (Hartree): -424.175884
Free energy at 298.15 K (Hartree): -424.219984
Heat capacity at 298.15 K (cal/mol K): 35.491
Atomization energy at 0 K (kcal/mol): -1961.7901718261
Atomization energy at 298.15 K (kcal/mol): -1974.6032780971
Atomization enthalpy at 298.15 K (kcal/mol): -1986.458178125
Atomization free energy at 298.15 K (kcal/mol): -1820.1381726931