Molecule SMILES: CC(=O)CC1(CC1)CO
Rotational constants A, B, C (GHz): 2.30334, 1.25415, 1.00297
Dipole moment mu (Debye): 3.5041
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1297.8267
Zero-point vibrational energy (Hartree): 0.180103
Internal energy at 0 K (Hartree): -424.234974
Internal energy at 298.15 K (Hartree): -424.224925
Enthalpy at 298.15 K (Hartree): -424.223981
Free energy at 298.15 K (Hartree): -424.270517
Heat capacity at 298.15 K (cal/mol K): 36.865
Atomization energy at 0 K (kcal/mol): -1992.4264162241
Atomization energy at 298.15 K (kcal/mol): -2004.78457847
Atomization enthalpy at 298.15 K (kcal/mol): -2016.639478498
Atomization free energy at 298.15 K (kcal/mol): -1851.84808499