Molecule SMILES: CCC1C(CO)C1CO
Rotational constants A, B, C (GHz): 2.25588, 1.08597, 0.86448
Dipole moment mu (Debye): 3.1039
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1453.6759
Zero-point vibrational energy (Hartree): 0.205632
Internal energy at 0 K (Hartree): -425.406924
Internal energy at 298.15 K (Hartree): -425.396634
Enthalpy at 298.15 K (Hartree): -425.39569
Free energy at 298.15 K (Hartree): -425.442118
Heat capacity at 298.15 K (cal/mol K): 38.343
Atomization energy at 0 K (kcal/mol): -2099.9839688601
Atomization energy at 298.15 K (kcal/mol): -2113.9680069251
Atomization enthalpy at 298.15 K (kcal/mol): -2127.008898963
Atomization free energy at 298.15 K (kcal/mol): -1945.8156752131