Molecule SMILES: CCC1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 2.13741, 1.41503, 0.99117
Dipole moment mu (Debye): 1.49
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1266.7685
Zero-point vibrational energy (Hartree): 0.181556
Internal energy at 0 K (Hartree): -424.163066
Internal energy at 298.15 K (Hartree): -424.153737
Enthalpy at 298.15 K (Hartree): -424.152793
Free energy at 298.15 K (Hartree): -424.197035
Heat capacity at 298.15 K (cal/mol K): 35.773
Atomization energy at 0 K (kcal/mol): -1947.3034990521
Atomization energy at 298.15 K (kcal/mol): -1960.113467778
Atomization enthalpy at 298.15 K (kcal/mol): -1971.968367806
Atomization free energy at 298.15 K (kcal/mol): -1805.7374686521