Molecule SMILES: CC1(CC1)C1(CO1)C=O
Rotational constants A, B, C (GHz): 2.07496, 1.67441, 1.25075
Dipole moment mu (Debye): 2.23
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1094.0786
Zero-point vibrational energy (Hartree): 0.156646
Internal energy at 0 K (Hartree): -423.003366
Internal energy at 298.15 K (Hartree): -422.994267
Enthalpy at 298.15 K (Hartree): -422.993323
Free energy at 298.15 K (Hartree): -423.037114
Heat capacity at 298.15 K (cal/mol K): 34.048
Atomization energy at 0 K (kcal/mol): -1847.4329316661
Atomization energy at 298.15 K (kcal/mol): -1858.6101219741
Atomization enthalpy at 298.15 K (kcal/mol): -1869.279029992
Atomization free energy at 298.15 K (kcal/mol): -1719.099183549