Molecule SMILES: CC(O)(CC1CO1)C=O
Rotational constants A, B, C (GHz): 3.11391, 1.03083, 0.95611
Dipole moment mu (Debye): 2.7905
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1295.0197
Zero-point vibrational energy (Hartree): 0.155821
Internal energy at 0 K (Hartree): -460.148647
Internal energy at 298.15 K (Hartree): -460.138912
Enthalpy at 298.15 K (Hartree): -460.137968
Free energy at 298.15 K (Hartree): -460.183633
Heat capacity at 298.15 K (cal/mol K): 35.415
Atomization energy at 0 K (kcal/mol): -1801.9222139321
Atomization energy at 298.15 K (kcal/mol): -1812.699681007
Atomization enthalpy at 298.15 K (kcal/mol): -1823.368589025
Atomization free energy at 298.15 K (kcal/mol): -1674.1092982851