Molecule SMILES: C#CC1NC11CC2NC12
Rotational constants A, B, C (GHz): 3.58258, 1.15917, 1.07571
Dipole moment mu (Debye): 2.7138
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1161.9948
Zero-point vibrational energy (Hartree): 0.13563
Internal energy at 0 K (Hartree): -380.751525
Internal energy at 298.15 K (Hartree): -380.743623
Enthalpy at 298.15 K (Hartree): -380.742679
Free energy at 298.15 K (Hartree): -380.783977
Heat capacity at 298.15 K (cal/mol K): 31.02
Atomization energy at 0 K (kcal/mol): -1665.543800435
Atomization energy at 298.15 K (kcal/mol): -1675.6950135281
Atomization enthalpy at 298.15 K (kcal/mol): -1685.177929536
Atomization free energy at 298.15 K (kcal/mol): -1549.663595932