Molecule SMILES: CC1=NOC(=N)N=C1N
Rotational constants A, B, C (GHz): 3.11697, 1.47974, 1.00991
Dipole moment mu (Debye): 6.2461
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): -0.0658
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1116.3409
Zero-point vibrational energy (Hartree): 0.11241
Internal energy at 0 K (Hartree): -450.121996
Internal energy at 298.15 K (Hartree): -450.11366
Enthalpy at 298.15 K (Hartree): -450.112716
Free energy at 298.15 K (Hartree): -450.155026
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1464.133491723
Atomization energy at 298.15 K (kcal/mol): -1472.233377895
Atomization enthalpy at 298.15 K (kcal/mol): -1480.530301893
Atomization free energy at 298.15 K (kcal/mol): -1361.114711684