Molecule SMILES: CNC1C2NC2C1=NO
Rotational constants A, B, C (GHz): 2.07692, 1.56394, 0.98266
Dipole moment mu (Debye): 2.4416
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1213.1531
Zero-point vibrational energy (Hartree): 0.14728
Internal energy at 0 K (Hartree): -435.152225
Internal energy at 298.15 K (Hartree): -435.143366
Enthalpy at 298.15 K (Hartree): -435.142421
Free energy at 298.15 K (Hartree): -435.186032
Heat capacity at 298.15 K (cal/mol K): 32.939
Atomization energy at 0 K (kcal/mol): -1631.364012714
Atomization energy at 298.15 K (kcal/mol): -1641.8019974201
Atomization enthalpy at 298.15 K (kcal/mol): -1651.877281924
Atomization free energy at 298.15 K (kcal/mol): -1509.084471429