Molecule SMILES: CC1CC(CC1C)C=O
Rotational constants A, B, C (GHz): 2.99558, 1.00015, 0.85057
Dipole moment mu (Debye): 3.0946
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1443.4116
Zero-point vibrational energy (Hartree): 0.205566
Internal energy at 0 K (Hartree): -388.325518
Internal energy at 298.15 K (Hartree): -388.315821
Enthalpy at 298.15 K (Hartree): -388.314876
Free energy at 298.15 K (Hartree): -388.3604
Heat capacity at 298.15 K (cal/mol K): 36.401
Atomization energy at 0 K (kcal/mol): -2185.5768239691
Atomization energy at 298.15 K (kcal/mol): -2199.9336023801
Atomization enthalpy at 298.15 K (kcal/mol): -2212.973866909
Atomization free energy at 298.15 K (kcal/mol): -2031.4687711861