Molecule SMILES: OCC1CC(O)C1=O
Rotational constants A, B, C (GHz): 4.11313, 1.41889, 1.1461
Dipole moment mu (Debye): 2.0023
Isotropic polarizability alpha (Bohr^3): 61.27
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1015.7032
Zero-point vibrational energy (Hartree): 0.129219
Internal energy at 0 K (Hartree): -420.871899
Internal energy at 298.15 K (Hartree): -420.863555
Enthalpy at 298.15 K (Hartree): -420.862611
Free energy at 298.15 K (Hartree): -420.905036
Heat capacity at 298.15 K (cal/mol K): 29.773
Atomization energy at 0 K (kcal/mol): -1532.451024062
Atomization energy at 298.15 K (kcal/mol): -1541.435070415
Atomization enthalpy at 298.15 K (kcal/mol): -1550.325617927
Atomization free energy at 298.15 K (kcal/mol): -1425.9759244511