Molecule SMILES: CC1(CCC(=O)CO1)C
Rotational constants A, B, C (GHz): 3.06579, 1.2021, 1.093
Dipole moment mu (Debye): 3.0507
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1211.5398
Zero-point vibrational energy (Hartree): 0.181374
Internal energy at 0 K (Hartree): -424.260398
Internal energy at 298.15 K (Hartree): -424.251248
Enthalpy at 298.15 K (Hartree): -424.250304
Free energy at 298.15 K (Hartree): -424.293903
Heat capacity at 298.15 K (cal/mol K): 35.42
Atomization energy at 0 K (kcal/mol): -2008.3802050401
Atomization energy at 298.15 K (kcal/mol): -2021.3024978771
Atomization enthalpy at 298.15 K (kcal/mol): -2033.1573979051
Atomization free energy at 298.15 K (kcal/mol): -1866.5230104641