Molecule SMILES: CC(O)C1CC(C1)C=O
Rotational constants A, B, C (GHz): 4.17035, 0.76158, 0.69856
Dipole moment mu (Debye): 3.6549
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1631.2754
Zero-point vibrational energy (Hartree): 0.180391
Internal energy at 0 K (Hartree): -424.2258
Internal energy at 298.15 K (Hartree): -424.215874
Enthalpy at 298.15 K (Hartree): -424.21493
Free energy at 298.15 K (Hartree): -424.261388
Heat capacity at 298.15 K (cal/mol K): 36.156
Atomization energy at 0 K (kcal/mol): -1986.6696486581
Atomization energy at 298.15 K (kcal/mol): -1999.104994511
Atomization enthalpy at 298.15 K (kcal/mol): -2010.959894539
Atomization free energy at 298.15 K (kcal/mol): -1846.1195553291