Molecule SMILES: CC1C2OC(C)(CO)C12
Rotational constants A, B, C (GHz): 2.48566, 1.46085, 1.14926
Dipole moment mu (Debye): 2.4768
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1161.8547
Zero-point vibrational energy (Hartree): 0.181198
Internal energy at 0 K (Hartree): -424.183725
Internal energy at 298.15 K (Hartree): -424.174485
Enthalpy at 298.15 K (Hartree): -424.173541
Free energy at 298.15 K (Hartree): -424.217228
Heat capacity at 298.15 K (cal/mol K): 35.785
Atomization energy at 0 K (kcal/mol): -1960.2672074831
Atomization energy at 298.15 K (kcal/mol): -1973.13302451
Atomization enthalpy at 298.15 K (kcal/mol): -1984.987924538
Atomization free energy at 298.15 K (kcal/mol): -1818.408757889