Molecule SMILES: CC1OC(=O)C1(C)CO
Rotational constants A, B, C (GHz): 2.29776, 1.438, 1.14465
Dipole moment mu (Debye): 3.7396
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1153.155
Zero-point vibrational energy (Hartree): 0.157654
Internal energy at 0 K (Hartree): -460.196109
Internal energy at 298.15 K (Hartree): -460.186578
Enthalpy at 298.15 K (Hartree): -460.185634
Free energy at 298.15 K (Hartree): -460.230227
Heat capacity at 298.15 K (cal/mol K): 34.89
Atomization energy at 0 K (kcal/mol): -1831.7050460901
Atomization energy at 298.15 K (kcal/mol): -1842.610525001
Atomization enthalpy at 298.15 K (kcal/mol): -1853.279433019
Atomization free energy at 298.15 K (kcal/mol): -1703.3474526311