Molecule SMILES: OC1CC2=NNN=C2C1
Rotational constants A, B, C (GHz): 3.75507, 1.36811, 1.16007
Dipole moment mu (Debye): 0.7756
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1039.7862
Zero-point vibrational energy (Hartree): 0.127914
Internal energy at 0 K (Hartree): -434.07253
Internal energy at 298.15 K (Hartree): -434.065485
Enthalpy at 298.15 K (Hartree): -434.064541
Free energy at 298.15 K (Hartree): -434.104082
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1581.697302873
Atomization energy at 298.15 K (kcal/mol): -1591.4964834171
Atomization enthalpy at 298.15 K (kcal/mol): -1600.3864034201
Atomization free energy at 298.15 K (kcal/mol): -1471.373690565