Molecule SMILES: N#CC12CC3C4C1N4C23
Rotational constants A, B, C (GHz): 3.86806, 1.59525, 1.3864
Dipole moment mu (Debye): 4.3731
Isotropic polarizability alpha (Bohr^3): 71.99
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 911.8141
Zero-point vibrational energy (Hartree): 0.114966
Internal energy at 0 K (Hartree): -379.597083
Internal energy at 298.15 K (Hartree): -379.590896
Enthalpy at 298.15 K (Hartree): -379.589952
Free energy at 298.15 K (Hartree): -379.627595
Heat capacity at 298.15 K (cal/mol K): 25.122
Atomization energy at 0 K (kcal/mol): -1568.972675371
Atomization energy at 298.15 K (kcal/mol): -1578.422960911
Atomization enthalpy at 298.15 K (kcal/mol): -1586.719884909
Atomization free energy at 298.15 K (kcal/mol): -1465.24606518