Molecule SMILES: CC1C2CC(C2)CC1=O
Rotational constants A, B, C (GHz): 2.46458, 1.71014, 1.25308
Dipole moment mu (Debye): 2.7139
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1078.1956
Zero-point vibrational energy (Hartree): 0.18411
Internal energy at 0 K (Hartree): -387.118426
Internal energy at 298.15 K (Hartree): -387.110417
Enthalpy at 298.15 K (Hartree): -387.109472
Free energy at 298.15 K (Hartree): -387.151053
Heat capacity at 298.15 K (cal/mol K): 32.062
Atomization energy at 0 K (kcal/mol): -2055.9673500551
Atomization energy at 298.15 K (kcal/mol): -2069.6062581701
Atomization enthalpy at 298.15 K (kcal/mol): -2081.460530689
Atomization free energy at 298.15 K (kcal/mol): -1913.8152262491