Molecule SMILES: CC1C(O)CC1=O
Rotational constants A, B, C (GHz): 3.52738, 2.6688, 1.82504
Dipole moment mu (Debye): 3.3227
Isotropic polarizability alpha (Bohr^3): 57.61
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 719.9345
Zero-point vibrational energy (Hartree): 0.123285
Internal energy at 0 K (Hartree): -345.660459
Internal energy at 298.15 K (Hartree): -345.653031
Enthalpy at 298.15 K (Hartree): -345.652087
Free energy at 298.15 K (Hartree): -345.691978
Heat capacity at 298.15 K (cal/mol K): 26.825
Atomization energy at 0 K (kcal/mol): -1440.294424813
Atomization energy at 298.15 K (kcal/mol): -1448.964716666
Atomization enthalpy at 298.15 K (kcal/mol): -1457.262895682
Atomization free energy at 298.15 K (kcal/mol): -1342.187157717