Molecule SMILES: CC1NC1C1=NON=N1
Rotational constants A, B, C (GHz): 3.94493, 1.12327, 1.03027
Dipole moment mu (Debye): 3.7427
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2722
LUMO energy (Hartree): -0.0698
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1159.5451
Zero-point vibrational energy (Hartree): 0.112446
Internal energy at 0 K (Hartree): -450.04469
Internal energy at 298.15 K (Hartree): -450.036989
Enthalpy at 298.15 K (Hartree): -450.036045
Free energy at 298.15 K (Hartree): -450.07783
Heat capacity at 298.15 K (cal/mol K): 27.869
Atomization energy at 0 K (kcal/mol): -1415.623280969
Atomization energy at 298.15 K (kcal/mol): -1424.121635356
Atomization enthalpy at 298.15 K (kcal/mol): -1432.418559354
Atomization free energy at 298.15 K (kcal/mol): -1312.67352692