Molecule SMILES: CC1CCC(O)C1C=O
Rotational constants A, B, C (GHz): 1.90428, 1.65524, 1.03125
Dipole moment mu (Debye): 4.1814
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1218.3472
Zero-point vibrational energy (Hartree): 0.181686
Internal energy at 0 K (Hartree): -424.247268
Internal energy at 298.15 K (Hartree): -424.237578
Enthalpy at 298.15 K (Hartree): -424.236634
Free energy at 298.15 K (Hartree): -424.282213
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -2000.1410118701
Atomization energy at 298.15 K (kcal/mol): -2012.7244498471
Atomization enthalpy at 298.15 K (kcal/mol): -2024.579349875
Atomization free energy at 298.15 K (kcal/mol): -1859.1874302541