Molecule SMILES: N#CC1C=CCNC=N1
Rotational constants A, B, C (GHz): 2.31933, 1.63153, 1.44335
Dipole moment mu (Debye): 4.9641
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 987.0237
Zero-point vibrational energy (Hartree): 0.1268
Internal energy at 0 K (Hartree): -396.93414
Internal energy at 298.15 K (Hartree): -396.926105
Enthalpy at 298.15 K (Hartree): -396.925161
Free energy at 298.15 K (Hartree): -396.966902
Heat capacity at 298.15 K (cal/mol K): 29.633
Atomization energy at 0 K (kcal/mol): -1631.5321851261
Atomization energy at 298.15 K (kcal/mol): -1640.7107592691
Atomization enthalpy at 298.15 K (kcal/mol): -1649.600679272
Atomization free energy at 298.15 K (kcal/mol): -1522.22388238