Molecule SMILES: CC(=O)C1CO1
Rotational constants A, B, C (GHz): 6.85154, 2.84394, 2.33507
Dipole moment mu (Debye): 2.0825
Isotropic polarizability alpha (Bohr^3): 46.79
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 553.6096
Zero-point vibrational energy (Hartree): 0.094448
Internal energy at 0 K (Hartree): -306.361448
Internal energy at 298.15 K (Hartree): -306.355078
Enthalpy at 298.15 K (Hartree): -306.354134
Free energy at 298.15 K (Hartree): -306.391783
Heat capacity at 298.15 K (cal/mol K): 21.502
Atomization energy at 0 K (kcal/mol): -1156.853002076
Atomization energy at 298.15 K (kcal/mol): -1163.52091271
Atomization enthalpy at 298.15 K (kcal/mol): -1170.04073122
Atomization free energy at 298.15 K (kcal/mol): -1080.500844501