Molecule SMILES: CC1CC1C1=NNC=N1
Rotational constants A, B, C (GHz): 3.70419, 1.13752, 1.06157
Dipole moment mu (Debye): 2.2991
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2488
Electronic spatial extent r2 (Bohr^2): 1196.2309
Zero-point vibrational energy (Hartree): 0.150202
Internal energy at 0 K (Hartree): -398.149468
Internal energy at 298.15 K (Hartree): -398.141484
Enthalpy at 298.15 K (Hartree): -398.14054
Free energy at 298.15 K (Hartree): -398.182548
Heat capacity at 298.15 K (cal/mol K): 30.06
Atomization energy at 0 K (kcal/mol): -1766.309823164
Atomization energy at 298.15 K (kcal/mol): -1777.297505754
Atomization enthalpy at 298.15 K (kcal/mol): -1787.373417767
Atomization free energy at 298.15 K (kcal/mol): -1643.8301065081