Molecule SMILES: CC12CC1N1N=NC=C21
Rotational constants A, B, C (GHz): 3.97648, 1.47849, 1.24284
Dipole moment mu (Debye): 5.4577
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1004.6782
Zero-point vibrational energy (Hartree): 0.125764
Internal energy at 0 K (Hartree): -396.860123
Internal energy at 298.15 K (Hartree): -396.853083
Enthalpy at 298.15 K (Hartree): -396.852138
Free energy at 298.15 K (Hartree): -396.891483
Heat capacity at 298.15 K (cal/mol K): 27.313
Atomization energy at 0 K (kcal/mol): -1585.085851473
Atomization energy at 298.15 K (kcal/mol): -1594.8887970711
Atomization enthalpy at 298.15 K (kcal/mol): -1603.7780895651
Atomization free energy at 298.15 K (kcal/mol): -1474.8977811091