Molecule SMILES: N#CC1CN2CCN=C12
Rotational constants A, B, C (GHz): 3.68627, 1.25623, 1.04607
Dipole moment mu (Debye): 4.9028
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1127.786
Zero-point vibrational energy (Hartree): 0.127047
Internal energy at 0 K (Hartree): -396.922125
Internal energy at 298.15 K (Hartree): -396.914787
Enthalpy at 298.15 K (Hartree): -396.913842
Free energy at 298.15 K (Hartree): -396.954247
Heat capacity at 298.15 K (cal/mol K): 27.494
Atomization energy at 0 K (kcal/mol): -1623.992664491
Atomization energy at 298.15 K (kcal/mol): -1633.608612407
Atomization enthalpy at 298.15 K (kcal/mol): -1642.497904901
Atomization free energy at 298.15 K (kcal/mol): -1514.282755985