Molecule SMILES: C1C2NC1C1=NON=C21
Rotational constants A, B, C (GHz): 4.18765, 1.63151, 1.41876
Dipole moment mu (Debye): 3.762
Isotropic polarizability alpha (Bohr^3): 66.92
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 877.5576
Zero-point vibrational energy (Hartree): 0.104549
Internal energy at 0 K (Hartree): -432.763971
Internal energy at 298.15 K (Hartree): -432.758282
Enthalpy at 298.15 K (Hartree): -432.757338
Free energy at 298.15 K (Hartree): -432.793946
Heat capacity at 298.15 K (cal/mol K): 23.413
Atomization energy at 0 K (kcal/mol): -1388.416373256
Atomization energy at 298.15 K (kcal/mol): -1397.289350516
Atomization enthalpy at 298.15 K (kcal/mol): -1404.993278509
Atomization free energy at 298.15 K (kcal/mol): -1290.474141027