Molecule SMILES: CCC1C2C(O)C2C1O
Rotational constants A, B, C (GHz): 2.42491, 1.33093, 1.26211
Dipole moment mu (Debye): 2.6407
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0464
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1158.9945
Zero-point vibrational energy (Hartree): 0.182153
Internal energy at 0 K (Hartree): -424.192955
Internal energy at 298.15 K (Hartree): -424.183802
Enthalpy at 298.15 K (Hartree): -424.182858
Free energy at 298.15 K (Hartree): -424.226514
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1966.0591155531
Atomization energy at 298.15 K (kcal/mol): -1978.9795258631
Atomization enthalpy at 298.15 K (kcal/mol): -1990.8344258911
Atomization free energy at 298.15 K (kcal/mol): -1824.2358064631