Molecule SMILES: CN(C)C1=NOC(=N)N1
Rotational constants A, B, C (GHz): 4.08343, 1.11171, 0.89354
Dipole moment mu (Debye): 4.8897
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1278.2403
Zero-point vibrational energy (Hartree): 0.135882
Internal energy at 0 K (Hartree): -451.31206
Internal energy at 298.15 K (Hartree): -451.302955
Enthalpy at 298.15 K (Hartree): -451.30201
Free energy at 298.15 K (Hartree): -451.346423
Heat capacity at 298.15 K (cal/mol K): 32.53
Atomization energy at 0 K (kcal/mol): -1583.057742385
Atomization energy at 298.15 K (kcal/mol): -1592.452179624
Atomization enthalpy at 298.15 K (kcal/mol): -1601.934468123
Atomization free energy at 298.15 K (kcal/mol): -1467.504470071