Molecule SMILES: CC1=C(N)C(=N)N=NO1
Rotational constants A, B, C (GHz): 2.39457, 1.87543, 1.05986
Dipole moment mu (Debye): 3.5609
Isotropic polarizability alpha (Bohr^3): 77.76
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1438
Electronic spatial extent r2 (Bohr^2): 1065.8064
Zero-point vibrational energy (Hartree): 0.111818
Internal energy at 0 K (Hartree): -450.08753
Internal energy at 298.15 K (Hartree): -450.079165
Enthalpy at 298.15 K (Hartree): -450.07822
Free energy at 298.15 K (Hartree): -450.120491
Heat capacity at 298.15 K (cal/mol K): 31.125
Atomization energy at 0 K (kcal/mol): -1442.505766529
Atomization energy at 298.15 K (kcal/mol): -1450.58745494
Atomization enthalpy at 298.15 K (kcal/mol): -1458.883751429
Atomization free energy at 298.15 K (kcal/mol): -1339.4436883691