Molecule SMILES: N=CN1C(=N)COC1=O
Rotational constants A, B, C (GHz): 2.36336, 1.86539, 1.04946
Dipole moment mu (Debye): 4.7783
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.269
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 1053.0446
Zero-point vibrational energy (Hartree): 0.102312
Internal energy at 0 K (Hartree): -470.056782
Internal energy at 298.15 K (Hartree): -470.049042
Enthalpy at 298.15 K (Hartree): -470.048098
Free energy at 298.15 K (Hartree): -470.089697
Heat capacity at 298.15 K (cal/mol K): 27.609
Atomization energy at 0 K (kcal/mol): -1435.482058292
Atomization energy at 298.15 K (kcal/mol): -1443.067387084
Atomization enthalpy at 298.15 K (kcal/mol): -1450.771315077
Atomization free energy at 298.15 K (kcal/mol): -1339.128678851