Molecule SMILES: COCCc1cnon1
Rotational constants A, B, C (GHz): 5.85583, 0.67653, 0.65123
Dipole moment mu (Debye): 3.6438
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2688
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1695.9638
Zero-point vibrational energy (Hartree): 0.135153
Internal energy at 0 K (Hartree): -455.093648
Internal energy at 298.15 K (Hartree): -455.084825
Enthalpy at 298.15 K (Hartree): -455.08388
Free energy at 298.15 K (Hartree): -455.129062
Heat capacity at 298.15 K (cal/mol K): 30.164
Atomization energy at 0 K (kcal/mol): -1606.877356516
Atomization energy at 298.15 K (kcal/mol): -1616.4493788021
Atomization enthalpy at 298.15 K (kcal/mol): -1625.9316673011
Atomization free energy at 298.15 K (kcal/mol): -1492.3437863271