Molecule SMILES: CCC(O)(CO)C1CO1
Rotational constants A, B, C (GHz): 2.30967, 1.29259, 1.10714
Dipole moment mu (Debye): 2.9245
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.312
Electronic spatial extent r2 (Bohr^2): 1224.9232
Zero-point vibrational energy (Hartree): 0.180164
Internal energy at 0 K (Hartree): -461.332841
Internal energy at 298.15 K (Hartree): -461.322641
Enthalpy at 298.15 K (Hartree): -461.321697
Free energy at 298.15 K (Hartree): -461.368049
Heat capacity at 298.15 K (cal/mol K): 37.722
Atomization energy at 0 K (kcal/mol): -1917.1629867641
Atomization energy at 298.15 K (kcal/mol): -1929.4257676421
Atomization enthalpy at 298.15 K (kcal/mol): -1941.28066767
Atomization free energy at 298.15 K (kcal/mol): -1776.118416343