Molecule SMILES: CC1C(C)C1CC=O
Rotational constants A, B, C (GHz): 3.27522, 1.25707, 1.11231
Dipole moment mu (Debye): 2.7002
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1159.0373
Zero-point vibrational energy (Hartree): 0.174813
Internal energy at 0 K (Hartree): -349.005448
Internal energy at 298.15 K (Hartree): -348.995963
Enthalpy at 298.15 K (Hartree): -348.995018
Free energy at 298.15 K (Hartree): -349.040529
Heat capacity at 298.15 K (cal/mol K): 33.5
Atomization energy at 0 K (kcal/mol): -1888.9206892011
Atomization energy at 298.15 K (kcal/mol): -1900.7442137791
Atomization enthalpy at 298.15 K (kcal/mol): -1912.006117802
Atomization free energy at 298.15 K (kcal/mol): -1757.4355908861