Molecule SMILES: N#CC1CN2C=NC=C12
Rotational constants A, B, C (GHz): 4.27199, 1.2193, 1.03474
Dipole moment mu (Debye): 4.14
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1093.6926
Zero-point vibrational energy (Hartree): 0.103994
Internal energy at 0 K (Hartree): -395.736288
Internal energy at 298.15 K (Hartree): -395.729338
Enthalpy at 298.15 K (Hartree): -395.728394
Free energy at 298.15 K (Hartree): -395.768269
Heat capacity at 298.15 K (cal/mol K): 25.507
Atomization energy at 0 K (kcal/mol): -1507.720894372
Atomization energy at 298.15 K (kcal/mol): -1515.803210292
Atomization enthalpy at 298.15 K (kcal/mol): -1523.507138285
Atomization free energy at 298.15 K (kcal/mol): -1411.293468869