Molecule SMILES: N#CC1NC2CCC=C12
Rotational constants A, B, C (GHz): 3.51564, 1.23926, 1.03179
Dipole moment mu (Debye): 4.548
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1157.9916
Zero-point vibrational energy (Hartree): 0.138145
Internal energy at 0 K (Hartree): -380.846579
Internal energy at 298.15 K (Hartree): -380.839086
Enthalpy at 298.15 K (Hartree): -380.838141
Free energy at 298.15 K (Hartree): -380.878797
Heat capacity at 298.15 K (cal/mol K): 28.868
Atomization energy at 0 K (kcal/mol): -1725.191040921
Atomization energy at 298.15 K (kcal/mol): -1735.598905195
Atomization enthalpy at 298.15 K (kcal/mol): -1745.081193694
Atomization free energy at 298.15 K (kcal/mol): -1609.163999312