Molecule SMILES: CC1CCCC1C=O
Rotational constants A, B, C (GHz): 2.9299, 1.73655, 1.2112
Dipole moment mu (Debye): 2.8983
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1036.2677
Zero-point vibrational energy (Hartree): 0.177493
Internal energy at 0 K (Hartree): -349.035165
Internal energy at 298.15 K (Hartree): -349.026806
Enthalpy at 298.15 K (Hartree): -349.025862
Free energy at 298.15 K (Hartree): -349.06872
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1907.5683741541
Atomization energy at 298.15 K (kcal/mol): -1920.0984738661
Atomization enthalpy at 298.15 K (kcal/mol): -1931.361005398
Atomization free energy at 298.15 K (kcal/mol): -1775.125697105