Molecule SMILES: CC1C(O)CC1CC=O
Rotational constants A, B, C (GHz): 2.73331, 0.96628, 0.87057
Dipole moment mu (Debye): 3.6716
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1418.2985
Zero-point vibrational energy (Hartree): 0.180334
Internal energy at 0 K (Hartree): -424.222825
Internal energy at 298.15 K (Hartree): -424.212878
Enthalpy at 298.15 K (Hartree): -424.211933
Free energy at 298.15 K (Hartree): -424.258318
Heat capacity at 298.15 K (cal/mol K): 36.152
Atomization energy at 0 K (kcal/mol): -1984.8028093831
Atomization energy at 298.15 K (kcal/mol): -1997.224977547
Atomization enthalpy at 298.15 K (kcal/mol): -2009.079250066
Atomization free energy at 298.15 K (kcal/mol): -1844.193102699