Molecule SMILES: CC1CC1N1C=NC=N1
Rotational constants A, B, C (GHz): 3.62619, 1.23509, 1.08805
Dipole moment mu (Debye): 3.2778
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1151.034
Zero-point vibrational energy (Hartree): 0.149954
Internal energy at 0 K (Hartree): -398.140922
Internal energy at 298.15 K (Hartree): -398.132963
Enthalpy at 298.15 K (Hartree): -398.132019
Free energy at 298.15 K (Hartree): -398.174161
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1760.94713125
Atomization energy at 298.15 K (kcal/mol): -1771.9505015651
Atomization enthalpy at 298.15 K (kcal/mol): -1782.026413578
Atomization free energy at 298.15 K (kcal/mol): -1638.5671885251