Molecule SMILES: OC1CC(O)(C1)C=O
Rotational constants A, B, C (GHz): 4.67071, 1.26821, 1.18582
Dipole moment mu (Debye): 0.9996
Isotropic polarizability alpha (Bohr^3): 61.82
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1017.2265
Zero-point vibrational energy (Hartree): 0.128533
Internal energy at 0 K (Hartree): -420.871345
Internal energy at 298.15 K (Hartree): -420.863367
Enthalpy at 298.15 K (Hartree): -420.862423
Free energy at 298.15 K (Hartree): -420.903637
Heat capacity at 298.15 K (cal/mol K): 29.979
Atomization energy at 0 K (kcal/mol): -1532.1033840761
Atomization energy at 298.15 K (kcal/mol): -1541.317098723
Atomization enthalpy at 298.15 K (kcal/mol): -1550.207646235
Atomization free energy at 298.15 K (kcal/mol): -1425.0980393601