Molecule SMILES: CC1(CCC1)COC=O
Rotational constants A, B, C (GHz): 3.66778, 0.85594, 0.81161
Dipole moment mu (Debye): 4.0073
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1490.4093
Zero-point vibrational energy (Hartree): 0.180965
Internal energy at 0 K (Hartree): -424.243404
Internal energy at 298.15 K (Hartree): -424.233681
Enthalpy at 298.15 K (Hartree): -424.232736
Free energy at 298.15 K (Hartree): -424.279105
Heat capacity at 298.15 K (cal/mol K): 35.11
Atomization energy at 0 K (kcal/mol): -1997.7163170941
Atomization energy at 298.15 K (kcal/mol): -2010.279047274
Atomization enthalpy at 298.15 K (kcal/mol): -2022.133319793
Atomization free energy at 298.15 K (kcal/mol): -1857.237132282