Molecule SMILES: CC(O)C1(O)CCC1O
Rotational constants A, B, C (GHz): 2.14639, 1.48978, 1.21843
Dipole moment mu (Debye): 3.4384
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1149.0356
Zero-point vibrational energy (Hartree): 0.180918
Internal energy at 0 K (Hartree): -461.352986
Internal energy at 298.15 K (Hartree): -461.343336
Enthalpy at 298.15 K (Hartree): -461.342392
Free energy at 298.15 K (Hartree): -461.38685
Heat capacity at 298.15 K (cal/mol K): 37.527
Atomization energy at 0 K (kcal/mol): -1929.8041555691
Atomization energy at 298.15 K (kcal/mol): -1942.412066397
Atomization enthalpy at 298.15 K (kcal/mol): -1954.266966425
Atomization free energy at 298.15 K (kcal/mol): -1787.916213052