Molecule SMILES: COCCc1cnoc1
Rotational constants A, B, C (GHz): 5.72592, 0.66309, 0.6366
Dipole moment mu (Debye): 2.8733
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1742.5952
Zero-point vibrational energy (Hartree): 0.147366
Internal energy at 0 K (Hartree): -439.066373
Internal energy at 298.15 K (Hartree): -439.057459
Enthalpy at 298.15 K (Hartree): -439.056515
Free energy at 298.15 K (Hartree): -439.10164
Heat capacity at 298.15 K (cal/mol K): 30.989
Atomization energy at 0 K (kcal/mol): -1738.3662198851
Atomization energy at 298.15 K (kcal/mol): -1748.7703191051
Atomization enthalpy at 298.15 K (kcal/mol): -1758.846231118
Atomization free energy at 298.15 K (kcal/mol): -1617.3630319061