Molecule SMILES: O=CC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.77145, 2.72206, 1.7771
Dipole moment mu (Debye): 1.3167
Isotropic polarizability alpha (Bohr^3): 48.39
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 669.6678
Zero-point vibrational energy (Hartree): 0.076098
Internal energy at 0 K (Hartree): -380.372123
Internal energy at 298.15 K (Hartree): -380.365414
Enthalpy at 298.15 K (Hartree): -380.364469
Free energy at 298.15 K (Hartree): -380.403315
Heat capacity at 298.15 K (cal/mol K): 22.428
Atomization energy at 0 K (kcal/mol): -1123.370376854
Atomization energy at 298.15 K (kcal/mol): -1128.937009193
Atomization enthalpy at 298.15 K (kcal/mol): -1134.86257668
Atomization free energy at 298.15 K (kcal/mol): -1051.5438141871