Molecule SMILES: OC1=NNN=C1C1CO1
Rotational constants A, B, C (GHz): 3.23533, 1.31235, 0.99357
Dipole moment mu (Debye): 2.4412
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1123.6651
Zero-point vibrational energy (Hartree): 0.102387
Internal energy at 0 K (Hartree): -469.977898
Internal energy at 298.15 K (Hartree): -469.970312
Enthalpy at 298.15 K (Hartree): -469.969368
Free energy at 298.15 K (Hartree): -470.010941
Heat capacity at 298.15 K (cal/mol K): 27.526
Atomization energy at 0 K (kcal/mol): -1385.981638336
Atomization energy at 298.15 K (kcal/mol): -1393.663603514
Atomization enthalpy at 298.15 K (kcal/mol): -1401.367531507
Atomization free energy at 298.15 K (kcal/mol): -1289.708580047