Molecule SMILES: CC(CC1(C)CO1)C=O
Rotational constants A, B, C (GHz): 2.37387, 1.13572, 0.99122
Dipole moment mu (Debye): 3.959
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1332.4235
Zero-point vibrational energy (Hartree): 0.178887
Internal energy at 0 K (Hartree): -424.223503
Internal energy at 298.15 K (Hartree): -424.213145
Enthalpy at 298.15 K (Hartree): -424.2122
Free energy at 298.15 K (Hartree): -424.25994
Heat capacity at 298.15 K (cal/mol K): 37.052
Atomization energy at 0 K (kcal/mol): -1985.2282604851
Atomization energy at 298.15 K (kcal/mol): -1997.3925224501
Atomization enthalpy at 298.15 K (kcal/mol): -2009.246794969
Atomization free energy at 298.15 K (kcal/mol): -1845.210922297