Molecule SMILES: N=C1OCC2N=COC12
Rotational constants A, B, C (GHz): 2.90668, 1.86118, 1.30394
Dipole moment mu (Debye): 2.0269
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 932.1802
Zero-point vibrational energy (Hartree): 0.115926
Internal energy at 0 K (Hartree): -453.971804
Internal energy at 298.15 K (Hartree): -453.965062
Enthalpy at 298.15 K (Hartree): -453.964118
Free energy at 298.15 K (Hartree): -454.003641
Heat capacity at 298.15 K (cal/mol K): 25.339
Atomization energy at 0 K (kcal/mol): -1530.761769834
Atomization energy at 298.15 K (kcal/mol): -1539.862532861
Atomization enthalpy at 298.15 K (kcal/mol): -1548.159456859
Atomization free energy at 298.15 K (kcal/mol): -1427.354561724