Molecule SMILES: CCC(=O)CC1(CC1)O
Rotational constants A, B, C (GHz): 3.8457, 0.85259, 0.78896
Dipole moment mu (Debye): 3.2763
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1549.0426
Zero-point vibrational energy (Hartree): 0.179795
Internal energy at 0 K (Hartree): -424.240216
Internal energy at 298.15 K (Hartree): -424.230195
Enthalpy at 298.15 K (Hartree): -424.229251
Free energy at 298.15 K (Hartree): -424.275942
Heat capacity at 298.15 K (cal/mol K): 36.967
Atomization energy at 0 K (kcal/mol): -1995.715818402
Atomization energy at 298.15 K (kcal/mol): -2008.0915509
Atomization enthalpy at 298.15 K (kcal/mol): -2019.946450928
Atomization free energy at 298.15 K (kcal/mol): -1855.252321315