Molecule SMILES: CC1CC11CCC1C=O
Rotational constants A, B, C (GHz): 2.24521, 1.28831, 1.02347
Dipole moment mu (Debye): 2.8998
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1276.8473
Zero-point vibrational energy (Hartree): 0.180946
Internal energy at 0 K (Hartree): -387.079302
Internal energy at 298.15 K (Hartree): -387.069814
Enthalpy at 298.15 K (Hartree): -387.06887
Free energy at 298.15 K (Hartree): -387.114927
Heat capacity at 298.15 K (cal/mol K): 34.73
Atomization energy at 0 K (kcal/mol): -2031.416687939
Atomization energy at 298.15 K (kcal/mol): -2044.1275102431
Atomization enthalpy at 298.15 K (kcal/mol): -2055.982410271
Atomization free energy at 298.15 K (kcal/mol): -1891.1458361151