Molecule SMILES: CC1OC(C)(C=O)C1C
Rotational constants A, B, C (GHz): 1.94871, 1.48284, 1.39275
Dipole moment mu (Debye): 3.3409
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1143.6258
Zero-point vibrational energy (Hartree): 0.178956
Internal energy at 0 K (Hartree): -424.230053
Internal energy at 298.15 K (Hartree): -424.219905
Enthalpy at 298.15 K (Hartree): -424.218961
Free energy at 298.15 K (Hartree): -424.264862
Heat capacity at 298.15 K (cal/mol K): 37.132
Atomization energy at 0 K (kcal/mol): -1989.3384444351
Atomization energy at 298.15 K (kcal/mol): -2001.6344832901
Atomization enthalpy at 298.15 K (kcal/mol): -2013.489383318
Atomization free energy at 298.15 K (kcal/mol): -1848.2995215951