Molecule SMILES: CC12CC1OC2(C)CO
Rotational constants A, B, C (GHz): 2.54641, 1.3626, 1.25111
Dipole moment mu (Debye): 2.4916
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.309
Electronic spatial extent r2 (Bohr^2): 1144.2702
Zero-point vibrational energy (Hartree): 0.180652
Internal energy at 0 K (Hartree): -424.190456
Internal energy at 298.15 K (Hartree): -424.181079
Enthalpy at 298.15 K (Hartree): -424.180135
Free energy at 298.15 K (Hartree): -424.223873
Heat capacity at 298.15 K (cal/mol K): 36.269
Atomization energy at 0 K (kcal/mol): -1964.4909705621
Atomization energy at 298.15 K (kcal/mol): -1977.270818856
Atomization enthalpy at 298.15 K (kcal/mol): -1989.1257188841
Atomization free energy at 298.15 K (kcal/mol): -1822.5785551941