Molecule SMILES: N#CC1=CCC2CN2C1
Rotational constants A, B, C (GHz): 3.69329, 1.21298, 1.01749
Dipole moment mu (Debye): 4.2405
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1157.7651
Zero-point vibrational energy (Hartree): 0.138259
Internal energy at 0 K (Hartree): -380.871735
Internal energy at 298.15 K (Hartree): -380.864166
Enthalpy at 298.15 K (Hartree): -380.863222
Free energy at 298.15 K (Hartree): -380.903994
Heat capacity at 298.15 K (cal/mol K): 28.999
Atomization energy at 0 K (kcal/mol): -1740.976657325
Atomization energy at 298.15 K (kcal/mol): -1751.3368309151
Atomization enthalpy at 298.15 K (kcal/mol): -1760.819746923
Atomization free energy at 298.15 K (kcal/mol): -1624.975343585