Molecule SMILES: N=C1NC(=O)COC1=N
Rotational constants A, B, C (GHz): 3.03169, 1.49742, 1.01456
Dipole moment mu (Debye): 2.1658
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1077.8054
Zero-point vibrational energy (Hartree): 0.103145
Internal energy at 0 K (Hartree): -470.056073
Internal energy at 298.15 K (Hartree): -470.048543
Enthalpy at 298.15 K (Hartree): -470.047599
Free energy at 298.15 K (Hartree): -470.08879
Heat capacity at 298.15 K (cal/mol K): 27.636
Atomization energy at 0 K (kcal/mol): -1435.037154411
Atomization energy at 298.15 K (kcal/mol): -1442.754260093
Atomization enthalpy at 298.15 K (kcal/mol): -1450.458188086
Atomization free energy at 298.15 K (kcal/mol): -1338.559528188