Molecule SMILES: OCCC1(O)CC1C=O
Rotational constants A, B, C (GHz): 2.59114, 0.87149, 0.74394
Dipole moment mu (Debye): 2.9303
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1540.9898
Zero-point vibrational energy (Hartree): 0.155739
Internal energy at 0 K (Hartree): -460.146035
Internal energy at 298.15 K (Hartree): -460.135748
Enthalpy at 298.15 K (Hartree): -460.134804
Free energy at 298.15 K (Hartree): -460.181936
Heat capacity at 298.15 K (cal/mol K): 36.504
Atomization energy at 0 K (kcal/mol): -1800.2831604241
Atomization energy at 298.15 K (kcal/mol): -1810.714242531
Atomization enthalpy at 298.15 K (kcal/mol): -1821.383150549
Atomization free energy at 298.15 K (kcal/mol): -1673.044415512