Molecule SMILES: CC(O)C1C2CC2C1O
Rotational constants A, B, C (GHz): 2.58032, 1.40344, 1.26371
Dipole moment mu (Debye): 2.5567
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1124.8796
Zero-point vibrational energy (Hartree): 0.182654
Internal energy at 0 K (Hartree): -424.194205
Internal energy at 298.15 K (Hartree): -424.185326
Enthalpy at 298.15 K (Hartree): -424.184382
Free energy at 298.15 K (Hartree): -424.227207
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -1966.8435018031
Atomization energy at 298.15 K (kcal/mol): -1979.9358495791
Atomization enthalpy at 298.15 K (kcal/mol): -1991.790749607
Atomization free energy at 298.15 K (kcal/mol): -1824.6706702001