Molecule SMILES: OCCCOC(=N)C=O
Rotational constants A, B, C (GHz): 6.83433, 0.52333, 0.49055
Dipole moment mu (Debye): 2.6024
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 2120.5949
Zero-point vibrational energy (Hartree): 0.145183
Internal energy at 0 K (Hartree): -476.224349
Internal energy at 298.15 K (Hartree): -476.214117
Enthalpy at 298.15 K (Hartree): -476.213173
Free energy at 298.15 K (Hartree): -476.261078
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -1700.8217289061
Atomization energy at 298.15 K (kcal/mol): -1710.398143755
Atomization enthalpy at 298.15 K (kcal/mol): -1720.474055768
Atomization free energy at 298.15 K (kcal/mol): -1580.479935413