Molecule SMILES: CC1C(CO)OC1(C)C
Rotational constants A, B, C (GHz): 2.30336, 1.22389, 1.03027
Dipole moment mu (Debye): 2.8241
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0703
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1316.0993
Zero-point vibrational energy (Hartree): 0.203624
Internal energy at 0 K (Hartree): -425.421527
Internal energy at 298.15 K (Hartree): -425.411123
Enthalpy at 298.15 K (Hartree): -425.410179
Free energy at 298.15 K (Hartree): -425.456627
Heat capacity at 298.15 K (cal/mol K): 39.083
Atomization energy at 0 K (kcal/mol): -2109.1474827871
Atomization energy at 298.15 K (kcal/mol): -2123.059984826
Atomization enthalpy at 298.15 K (kcal/mol): -2136.1008768641
Atomization free energy at 298.15 K (kcal/mol): -1954.9202032941