Molecule SMILES: N#CC1NCCC=C1
Rotational constants A, B, C (GHz): 4.53462, 1.51068, 1.22718
Dipole moment mu (Debye): 4.5481
Isotropic polarizability alpha (Bohr^3): 70.82
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 969.225
Zero-point vibrational energy (Hartree): 0.133182
Internal energy at 0 K (Hartree): -342.796781
Internal energy at 298.15 K (Hartree): -342.789717
Enthalpy at 298.15 K (Hartree): -342.788772
Free energy at 298.15 K (Hartree): -342.82817
Heat capacity at 298.15 K (cal/mol K): 26.741
Atomization energy at 0 K (kcal/mol): -1597.790398687
Atomization energy at 298.15 K (kcal/mol): -1607.578284069
Atomization enthalpy at 298.15 K (kcal/mol): -1616.468204072
Atomization free energy at 298.15 K (kcal/mol): -1490.370270522