Molecule SMILES: CC1OC(C)C1C(C)=O
Rotational constants A, B, C (GHz): 2.08195, 1.46508, 1.13015
Dipole moment mu (Debye): 3.1238
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1216.7413
Zero-point vibrational energy (Hartree): 0.179823
Internal energy at 0 K (Hartree): -424.23875
Internal energy at 298.15 K (Hartree): -424.228703
Enthalpy at 298.15 K (Hartree): -424.227759
Free energy at 298.15 K (Hartree): -424.274345
Heat capacity at 298.15 K (cal/mol K): 36.464
Atomization energy at 0 K (kcal/mol): -1994.7958902081
Atomization energy at 298.15 K (kcal/mol): -2007.155307472
Atomization enthalpy at 298.15 K (kcal/mol): -2019.0102075
Atomization free energy at 298.15 K (kcal/mol): -1854.250189442