Molecule SMILES: OCC1=CCC(=O)C1O
Rotational constants A, B, C (GHz): 3.03357, 1.18055, 0.8933
Dipole moment mu (Debye): 1.3727
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1255.4081
Zero-point vibrational energy (Hartree): 0.134619
Internal energy at 0 K (Hartree): -458.980969
Internal energy at 298.15 K (Hartree): -458.972093
Enthalpy at 298.15 K (Hartree): -458.971149
Free energy at 298.15 K (Hartree): -459.01488
Heat capacity at 298.15 K (cal/mol K): 32.556
Atomization energy at 0 K (kcal/mol): -1697.0453797441
Atomization energy at 298.15 K (kcal/mol): -1706.584771562
Atomization enthalpy at 298.15 K (kcal/mol): -1716.0676875701
Atomization free energy at 298.15 K (kcal/mol): -1581.928853694