Molecule SMILES: CCC1(O)C(O)CC1=O
Rotational constants A, B, C (GHz): 1.91998, 1.58617, 1.17733
Dipole moment mu (Debye): 2.4361
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1148.6068
Zero-point vibrational energy (Hartree): 0.155653
Internal energy at 0 K (Hartree): -460.165581
Internal energy at 298.15 K (Hartree): -460.155493
Enthalpy at 298.15 K (Hartree): -460.154549
Free energy at 298.15 K (Hartree): -460.200368
Heat capacity at 298.15 K (cal/mol K): 36.739
Atomization energy at 0 K (kcal/mol): -1812.5484513381
Atomization energy at 298.15 K (kcal/mol): -1823.1044077361
Atomization enthalpy at 298.15 K (kcal/mol): -1833.773315754
Atomization free energy at 298.15 K (kcal/mol): -1684.6106614001