Molecule SMILES: CC1CCC(C1)C=O
Rotational constants A, B, C (GHz): 4.72016, 1.15732, 0.99677
Dipole moment mu (Debye): 3.0271
Isotropic polarizability alpha (Bohr^3): 76.11
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1199.9894
Zero-point vibrational energy (Hartree): 0.177335
Internal energy at 0 K (Hartree): -349.038455
Internal energy at 298.15 K (Hartree): -349.030048
Enthalpy at 298.15 K (Hartree): -349.029104
Free energy at 298.15 K (Hartree): -349.072217
Heat capacity at 298.15 K (cal/mol K): 30.928
Atomization energy at 0 K (kcal/mol): -1909.6328787641
Atomization energy at 298.15 K (kcal/mol): -1922.1328580441
Atomization enthalpy at 298.15 K (kcal/mol): -1933.395389576
Atomization free energy at 298.15 K (kcal/mol): -1777.3200960781