Molecule SMILES: CC(OC=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.42735, 0.98013, 0.87946
Dipole moment mu (Debye): 3.6924
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1403.1456
Zero-point vibrational energy (Hartree): 0.154796
Internal energy at 0 K (Hartree): -460.199903
Internal energy at 298.15 K (Hartree): -460.189214
Enthalpy at 298.15 K (Hartree): -460.18827
Free energy at 298.15 K (Hartree): -460.238253
Heat capacity at 298.15 K (cal/mol K): 36.045
Atomization energy at 0 K (kcal/mol): -1834.0858152361
Atomization energy at 298.15 K (kcal/mol): -1844.264638725
Atomization enthalpy at 298.15 K (kcal/mol): -1854.933546743
Atomization free energy at 298.15 K (kcal/mol): -1708.383839865