Molecule SMILES: N#CCC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.10924, 1.08833, 0.94673
Dipole moment mu (Debye): 5.15
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1215.9216
Zero-point vibrational energy (Hartree): 0.138009
Internal energy at 0 K (Hartree): -380.865284
Internal energy at 298.15 K (Hartree): -380.857647
Enthalpy at 298.15 K (Hartree): -380.856702
Free energy at 298.15 K (Hartree): -380.897907
Heat capacity at 298.15 K (cal/mol K): 29.153
Atomization energy at 0 K (kcal/mol): -1736.928596766
Atomization energy at 298.15 K (kcal/mol): -1747.246099744
Atomization enthalpy at 298.15 K (kcal/mol): -1756.728388243
Atomization free energy at 298.15 K (kcal/mol): -1621.155696302