Molecule SMILES: CC1(O)CCC1CC=O
Rotational constants A, B, C (GHz): 2.97906, 0.9259, 0.85766
Dipole moment mu (Debye): 3.2571
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1434.5071
Zero-point vibrational energy (Hartree): 0.179728
Internal energy at 0 K (Hartree): -424.230341
Internal energy at 298.15 K (Hartree): -424.2204
Enthalpy at 298.15 K (Hartree): -424.219456
Free energy at 298.15 K (Hartree): -424.265664
Heat capacity at 298.15 K (cal/mol K): 36.664
Atomization energy at 0 K (kcal/mol): -1989.5191670271
Atomization energy at 298.15 K (kcal/mol): -2001.9451002451
Atomization enthalpy at 298.15 K (kcal/mol): -2013.800000273
Atomization free energy at 298.15 K (kcal/mol): -1848.8027838131