Molecule SMILES: C1CCC(CC1)C=O
Rotational constants A, B, C (GHz): 4.11974, 1.31661, 1.08139
Dipole moment mu (Debye): 2.9482
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1118.1358
Zero-point vibrational energy (Hartree): 0.178748
Internal energy at 0 K (Hartree): -349.042838
Internal energy at 298.15 K (Hartree): -349.034989
Enthalpy at 298.15 K (Hartree): -349.034045
Free energy at 298.15 K (Hartree): -349.075451
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1912.3832507111
Atomization energy at 298.15 K (kcal/mol): -1925.233380013
Atomization enthalpy at 298.15 K (kcal/mol): -1936.495911545
Atomization free energy at 298.15 K (kcal/mol): -1779.349460184