Molecule SMILES: CC1OC1(C)C(O)C=O
Rotational constants A, B, C (GHz): 2.99807, 1.09862, 0.98974
Dipole moment mu (Debye): 2.9894
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1279.1486
Zero-point vibrational energy (Hartree): 0.154991
Internal energy at 0 K (Hartree): -460.15677
Internal energy at 298.15 K (Hartree): -460.14668
Enthalpy at 298.15 K (Hartree): -460.145736
Free energy at 298.15 K (Hartree): -460.192083
Heat capacity at 298.15 K (cal/mol K): 36.169
Atomization energy at 0 K (kcal/mol): -1807.0194695391
Atomization energy at 298.15 K (kcal/mol): -1817.5741709191
Atomization enthalpy at 298.15 K (kcal/mol): -1828.2430789371
Atomization free energy at 298.15 K (kcal/mol): -1679.4117493351