Molecule SMILES: CC1CC1(CO)CC=O
Rotational constants A, B, C (GHz): 2.86579, 1.04658, 0.8897
Dipole moment mu (Debye): 3.055
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1378.1578
Zero-point vibrational energy (Hartree): 0.179908
Internal energy at 0 K (Hartree): -424.219899
Internal energy at 298.15 K (Hartree): -424.209557
Enthalpy at 298.15 K (Hartree): -424.208613
Free energy at 298.15 K (Hartree): -424.255733
Heat capacity at 298.15 K (cal/mol K): 37.207
Atomization energy at 0 K (kcal/mol): -1982.9667180491
Atomization energy at 298.15 K (kcal/mol): -1995.1410201581
Atomization enthalpy at 298.15 K (kcal/mol): -2006.9959201861
Atomization free energy at 298.15 K (kcal/mol): -1842.5709919341