Molecule SMILES: CC1OC2(C)C1OC2=O
Rotational constants A, B, C (GHz): 2.47353, 1.66121, 1.27759
Dipole moment mu (Debye): 4.0089
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1040.8777
Zero-point vibrational energy (Hartree): 0.134422
Internal energy at 0 K (Hartree): -458.973467
Internal energy at 298.15 K (Hartree): -458.965108
Enthalpy at 298.15 K (Hartree): -458.964163
Free energy at 298.15 K (Hartree): -459.006277
Heat capacity at 298.15 K (cal/mol K): 31.079
Atomization energy at 0 K (kcal/mol): -1692.3378072261
Atomization energy at 298.15 K (kcal/mol): -1702.201621197
Atomization enthalpy at 298.15 K (kcal/mol): -1711.683909696
Atomization free energy at 298.15 K (kcal/mol): -1576.530393767