Molecule SMILES: CC12COCOC1CO2
Rotational constants A, B, C (GHz): 2.50774, 1.73567, 1.37157
Dipole moment mu (Debye): 2.3676
Isotropic polarizability alpha (Bohr^3): 70.48
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1010.5479
Zero-point vibrational energy (Hartree): 0.15993
Internal energy at 0 K (Hartree): -460.143229
Internal energy at 298.15 K (Hartree): -460.135278
Enthalpy at 298.15 K (Hartree): -460.134333
Free energy at 298.15 K (Hartree): -460.175707
Heat capacity at 298.15 K (cal/mol K): 30.613
Atomization energy at 0 K (kcal/mol): -1798.5223701701
Atomization energy at 298.15 K (kcal/mol): -1810.419313301
Atomization enthalpy at 298.15 K (kcal/mol): -1821.08759381
Atomization free energy at 298.15 K (kcal/mol): -1669.1356619511