Molecule SMILES: CC1(CC(C1)(CO)O)C
Rotational constants A, B, C (GHz): 2.80837, 1.09871, 0.95574
Dipole moment mu (Debye): 2.4225
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1354.2229
Zero-point vibrational energy (Hartree): 0.203261
Internal energy at 0 K (Hartree): -425.422377
Internal energy at 298.15 K (Hartree): -425.412083
Enthalpy at 298.15 K (Hartree): -425.411138
Free energy at 298.15 K (Hartree): -425.456858
Heat capacity at 298.15 K (cal/mol K): 39.841
Atomization energy at 0 K (kcal/mol): -2109.6808654371
Atomization energy at 298.15 K (kcal/mol): -2123.6623934661
Atomization enthalpy at 298.15 K (kcal/mol): -2136.702657995
Atomization free energy at 298.15 K (kcal/mol): -1955.0651578731