Molecule SMILES: C1CC(C1)(CC=O)CO
Rotational constants A, B, C (GHz): 2.67429, 1.21558, 1.01509
Dipole moment mu (Debye): 3.1168
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1251.6016
Zero-point vibrational energy (Hartree): 0.181796
Internal energy at 0 K (Hartree): -424.221653
Internal energy at 298.15 K (Hartree): -424.212297
Enthalpy at 298.15 K (Hartree): -424.211353
Free energy at 298.15 K (Hartree): -424.255912
Heat capacity at 298.15 K (cal/mol K): 34.941
Atomization energy at 0 K (kcal/mol): -1984.0673688351
Atomization energy at 298.15 K (kcal/mol): -1996.8603948181
Atomization enthalpy at 298.15 K (kcal/mol): -2008.715294846
Atomization free energy at 298.15 K (kcal/mol): -1842.683316045