Molecule SMILES: OCCCOC(=N)CO
Rotational constants A, B, C (GHz): 6.81952, 0.50335, 0.47429
Dipole moment mu (Debye): 1.1058
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 2237.6754
Zero-point vibrational energy (Hartree): 0.168483
Internal energy at 0 K (Hartree): -477.414398
Internal energy at 298.15 K (Hartree): -477.403262
Enthalpy at 298.15 K (Hartree): -477.402318
Free energy at 298.15 K (Hartree): -477.452513
Heat capacity at 298.15 K (cal/mol K): 37.383
Atomization energy at 0 K (kcal/mol): -1819.7365669331
Atomization energy at 298.15 K (kcal/mol): -1830.522819134
Atomization enthalpy at 298.15 K (kcal/mol): -1841.784723157
Atomization free energy at 298.15 K (kcal/mol): -1686.893539142