Molecule SMILES: OC(C=O)C1CCO1
Rotational constants A, B, C (GHz): 4.52174, 1.33703, 1.09639
Dipole moment mu (Debye): 2.3235
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1048.0805
Zero-point vibrational energy (Hartree): 0.129197
Internal energy at 0 K (Hartree): -420.859593
Internal energy at 298.15 K (Hartree): -420.851568
Enthalpy at 298.15 K (Hartree): -420.850624
Free energy at 298.15 K (Hartree): -420.892879
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1524.7288983081
Atomization energy at 298.15 K (kcal/mol): -1533.913120032
Atomization enthalpy at 298.15 K (kcal/mol): -1542.803667544
Atomization free energy at 298.15 K (kcal/mol): -1418.347297538