Molecule SMILES: N=C1NC2COC1OC2
Rotational constants A, B, C (GHz): 2.64159, 1.75614, 1.72394
Dipole moment mu (Debye): 4.8746
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 899.2528
Zero-point vibrational energy (Hartree): 0.139576
Internal energy at 0 K (Hartree): -455.149148
Internal energy at 298.15 K (Hartree): -455.142192
Enthalpy at 298.15 K (Hartree): -455.141248
Free energy at 298.15 K (Hartree): -455.180341
Heat capacity at 298.15 K (cal/mol K): 27.813
Atomization energy at 0 K (kcal/mol): -1641.704106016
Atomization energy at 298.15 K (kcal/mol): -1652.447687605
Atomization enthalpy at 298.15 K (kcal/mol): -1661.930603613
Atomization free energy at 298.15 K (kcal/mol): -1524.521820338