Molecule SMILES: CC1C(O)C(C)(C)C1=O
Rotational constants A, B, C (GHz): 2.01517, 1.53538, 1.1899
Dipole moment mu (Debye): 1.3305
Isotropic polarizability alpha (Bohr^3): 78.73
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1181.6483
Zero-point vibrational energy (Hartree): 0.178873
Internal energy at 0 K (Hartree): -424.24177
Internal energy at 298.15 K (Hartree): -424.23108
Enthalpy at 298.15 K (Hartree): -424.230135
Free energy at 298.15 K (Hartree): -424.277375
Heat capacity at 298.15 K (cal/mol K): 38.567
Atomization energy at 0 K (kcal/mol): -1996.690967388
Atomization energy at 298.15 K (kcal/mol): -2008.6468963651
Atomization enthalpy at 298.15 K (kcal/mol): -2020.501168884
Atomization free energy at 298.15 K (kcal/mol): -1856.151541712