Molecule SMILES: CC(OC=O)C1(O)CC1
Rotational constants A, B, C (GHz): 2.69623, 1.08992, 0.89711
Dipole moment mu (Debye): 3.5504
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1328.7773
Zero-point vibrational energy (Hartree): 0.156014
Internal energy at 0 K (Hartree): -460.169965
Internal energy at 298.15 K (Hartree): -460.160099
Enthalpy at 298.15 K (Hartree): -460.159155
Free energy at 298.15 K (Hartree): -460.205505
Heat capacity at 298.15 K (cal/mol K): 35.686
Atomization energy at 0 K (kcal/mol): -1815.2994507941
Atomization energy at 298.15 K (kcal/mol): -1825.99471419
Atomization enthalpy at 298.15 K (kcal/mol): -1836.6636222081
Atomization free energy at 298.15 K (kcal/mol): -1687.8341751331