Molecule SMILES: CC12OC3C1COCC23
Rotational constants A, B, C (GHz): 2.84352, 1.55745, 1.51005
Dipole moment mu (Debye): 1.2651
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 987.9667
Zero-point vibrational energy (Hartree): 0.16015
Internal energy at 0 K (Hartree): -422.968537
Internal energy at 298.15 K (Hartree): -422.96107
Enthalpy at 298.15 K (Hartree): -422.960126
Free energy at 298.15 K (Hartree): -423.000144
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1825.5774207051
Atomization energy at 298.15 K (kcal/mol): -1837.7787057011
Atomization enthalpy at 298.15 K (kcal/mol): -1848.447613719
Atomization free energy at 298.15 K (kcal/mol): -1695.9001758191