Molecule SMILES: COCCOC(=N)CO
Rotational constants A, B, C (GHz): 4.19402, 0.62302, 0.56885
Dipole moment mu (Debye): 1.7894
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1962.0618
Zero-point vibrational energy (Hartree): 0.168674
Internal energy at 0 K (Hartree): -477.407569
Internal energy at 298.15 K (Hartree): -477.396915
Enthalpy at 298.15 K (Hartree): -477.395971
Free energy at 298.15 K (Hartree): -477.44487
Heat capacity at 298.15 K (cal/mol K): 36.472
Atomization energy at 0 K (kcal/mol): -1815.4513079721
Atomization energy at 298.15 K (kcal/mol): -1826.540019511
Atomization enthalpy at 298.15 K (kcal/mol): -1837.801923534
Atomization free energy at 298.15 K (kcal/mol): -1682.097487855