Molecule SMILES: CC(CC=O)C1(O)CC1
Rotational constants A, B, C (GHz): 3.21848, 0.90413, 0.80016
Dipole moment mu (Debye): 2.0297
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1474.3555
Zero-point vibrational energy (Hartree): 0.179198
Internal energy at 0 K (Hartree): -424.219383
Internal energy at 298.15 K (Hartree): -424.209123
Enthalpy at 298.15 K (Hartree): -424.208179
Free energy at 298.15 K (Hartree): -424.255328
Heat capacity at 298.15 K (cal/mol K): 37.535
Atomization energy at 0 K (kcal/mol): -1982.6429234051
Atomization energy at 298.15 K (kcal/mol): -1994.868681252
Atomization enthalpy at 298.15 K (kcal/mol): -2006.72358128
Atomization free energy at 298.15 K (kcal/mol): -1842.316850789