Molecule SMILES: N#CC1CN2C=CN=C12
Rotational constants A, B, C (GHz): 4.26364, 1.24448, 1.05045
Dipole moment mu (Debye): 5.2336
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1085.0731
Zero-point vibrational energy (Hartree): 0.103726
Internal energy at 0 K (Hartree): -395.736996
Internal energy at 298.15 K (Hartree): -395.729965
Enthalpy at 298.15 K (Hartree): -395.729021
Free energy at 298.15 K (Hartree): -395.769199
Heat capacity at 298.15 K (cal/mol K): 25.668
Atomization energy at 0 K (kcal/mol): -1508.165170744
Atomization energy at 298.15 K (kcal/mol): -1516.196658435
Atomization enthalpy at 298.15 K (kcal/mol): -1523.900586428
Atomization free energy at 298.15 K (kcal/mol): -1411.877052239