Molecule SMILES: C1CC(C1)(CC=O)O
Rotational constants A, B, C (GHz): 3.35448, 1.51477, 1.3073
Dipole moment mu (Debye): 3.0016
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 995.4461
Zero-point vibrational energy (Hartree): 0.152023
Internal energy at 0 K (Hartree): -384.938816
Internal energy at 298.15 K (Hartree): -384.930366
Enthalpy at 298.15 K (Hartree): -384.929421
Free energy at 298.15 K (Hartree): -384.972292
Heat capacity at 298.15 K (cal/mol K): 30.992
Atomization energy at 0 K (kcal/mol): -1710.775276664
Atomization energy at 298.15 K (kcal/mol): -1721.4705400601
Atomization enthalpy at 298.15 K (kcal/mol): -1731.546452073
Atomization free energy at 298.15 K (kcal/mol): -1591.397964504