Molecule SMILES: CC(C=O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.25585, 1.23516, 1.0708
Dipole moment mu (Debye): 3.9832
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1256.7606
Zero-point vibrational energy (Hartree): 0.178902
Internal energy at 0 K (Hartree): -424.22349
Internal energy at 298.15 K (Hartree): -424.213018
Enthalpy at 298.15 K (Hartree): -424.212074
Free energy at 298.15 K (Hartree): -424.258916
Heat capacity at 298.15 K (cal/mol K): 38.166
Atomization energy at 0 K (kcal/mol): -1985.2201028681
Atomization energy at 298.15 K (kcal/mol): -1997.312828807
Atomization enthalpy at 298.15 K (kcal/mol): -2009.167728835
Atomization free energy at 298.15 K (kcal/mol): -1844.568353081