Molecule SMILES: CC1CN2N=C(N)N=C12
Rotational constants A, B, C (GHz): 4.27787, 1.2095, 1.01327
Dipole moment mu (Debye): 2.6729
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1178.7121
Zero-point vibrational energy (Hartree): 0.138484
Internal energy at 0 K (Hartree): -414.182447
Internal energy at 298.15 K (Hartree): -414.174442
Enthalpy at 298.15 K (Hartree): -414.173498
Free energy at 298.15 K (Hartree): -414.215189
Heat capacity at 298.15 K (cal/mol K): 30.046
Atomization energy at 0 K (kcal/mol): -1638.400271131
Atomization energy at 298.15 K (kcal/mol): -1648.485595779
Atomization enthalpy at 298.15 K (kcal/mol): -1657.968511787
Atomization free energy at 298.15 K (kcal/mol): -1522.0858304001