Molecule SMILES: CC1(CO)CCC(=O)C1
Rotational constants A, B, C (GHz): 2.90687, 1.103, 0.98945
Dipole moment mu (Debye): 3.9792
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1283.8846
Zero-point vibrational energy (Hartree): 0.181273
Internal energy at 0 K (Hartree): -424.261792
Internal energy at 298.15 K (Hartree): -424.252293
Enthalpy at 298.15 K (Hartree): -424.251348
Free energy at 298.15 K (Hartree): -424.296029
Heat capacity at 298.15 K (cal/mol K): 35.96
Atomization energy at 0 K (kcal/mol): -2009.2549525861
Atomization energy at 298.15 K (kcal/mol): -2021.958244782
Atomization enthalpy at 298.15 K (kcal/mol): -2033.812517301
Atomization free energy at 298.15 K (kcal/mol): -1867.857094598