Molecule SMILES: CC1CCC(C)C1=O
Rotational constants A, B, C (GHz): 2.79254, 1.93304, 1.35234
Dipole moment mu (Debye): 2.5936
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 992.9871
Zero-point vibrational energy (Hartree): 0.177136
Internal energy at 0 K (Hartree): -349.052967
Internal energy at 298.15 K (Hartree): -349.044502
Enthalpy at 298.15 K (Hartree): -349.043558
Free energy at 298.15 K (Hartree): -349.085875
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1918.7392893721
Atomization energy at 298.15 K (kcal/mol): -1931.2028731301
Atomization enthalpy at 298.15 K (kcal/mol): -1942.465404662
Atomization free energy at 298.15 K (kcal/mol): -1785.890614