Molecule SMILES: C1C2CC3=NNN=C3C12
Rotational constants A, B, C (GHz): 3.95656, 1.60067, 1.24982
Dipole moment mu (Debye): 1.0842
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 966.9071
Zero-point vibrational energy (Hartree): 0.129057
Internal energy at 0 K (Hartree): -396.925831
Internal energy at 298.15 K (Hartree): -396.919537
Enthalpy at 298.15 K (Hartree): -396.918593
Free energy at 298.15 K (Hartree): -396.956323
Heat capacity at 298.15 K (cal/mol K): 25.676
Atomization energy at 0 K (kcal/mol): -1626.318212845
Atomization energy at 298.15 K (kcal/mol): -1636.589280157
Atomization enthalpy at 298.15 K (kcal/mol): -1645.47920016
Atomization free energy at 298.15 K (kcal/mol): -1515.5854646691