Molecule SMILES: N#CC#CC1CC2NC12
Rotational constants A, B, C (GHz): 5.31408, 0.75054, 0.7166
Dipole moment mu (Debye): 6.9343
Isotropic polarizability alpha (Bohr^3): 85
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1526.7099
Zero-point vibrational energy (Hartree): 0.113721
Internal energy at 0 K (Hartree): -379.608368
Internal energy at 298.15 K (Hartree): -379.600576
Enthalpy at 298.15 K (Hartree): -379.599632
Free energy at 298.15 K (Hartree): -379.64149
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1576.054114436
Atomization energy at 298.15 K (kcal/mol): -1584.4972480311
Atomization enthalpy at 298.15 K (kcal/mol): -1592.794172029
Atomization free energy at 298.15 K (kcal/mol): -1473.965302735