Molecule SMILES: CC1(C)C(O)C1(O)CO
Rotational constants A, B, C (GHz): 2.03805, 1.38262, 1.13049
Dipole moment mu (Debye): 2.2826
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0457
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1215.0242
Zero-point vibrational energy (Hartree): 0.179121
Internal energy at 0 K (Hartree): -461.34032
Internal energy at 298.15 K (Hartree): -461.329576
Enthalpy at 298.15 K (Hartree): -461.328632
Free energy at 298.15 K (Hartree): -461.375388
Heat capacity at 298.15 K (cal/mol K): 39.945
Atomization energy at 0 K (kcal/mol): -1921.8561265751
Atomization energy at 298.15 K (kcal/mol): -1933.777542557
Atomization enthalpy at 298.15 K (kcal/mol): -1945.6324425851
Atomization free energy at 298.15 K (kcal/mol): -1780.723704894