Molecule SMILES: CC12OC3C(C13)C2CO
Rotational constants A, B, C (GHz): 2.66666, 1.55381, 1.25541
Dipole moment mu (Debye): 1.8241
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1060.9205
Zero-point vibrational energy (Hartree): 0.1581
Internal energy at 0 K (Hartree): -422.957429
Internal energy at 298.15 K (Hartree): -422.948919
Enthalpy at 298.15 K (Hartree): -422.947975
Free energy at 298.15 K (Hartree): -422.990715
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1818.6070507331
Atomization energy at 298.15 K (kcal/mol): -1830.1538438421
Atomization enthalpy at 298.15 K (kcal/mol): -1840.82275186
Atomization free energy at 298.15 K (kcal/mol): -1689.9833934581