Molecule SMILES: N#CC12C3CCC1NC23
Rotational constants A, B, C (GHz): 3.08285, 1.44525, 1.37359
Dipole moment mu (Debye): 4.9255
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2602
Electronic spatial extent r2 (Bohr^2): 1002.0525
Zero-point vibrational energy (Hartree): 0.139658
Internal energy at 0 K (Hartree): -380.856775
Internal energy at 298.15 K (Hartree): -380.849888
Enthalpy at 298.15 K (Hartree): -380.848944
Free energy at 298.15 K (Hartree): -380.888053
Heat capacity at 298.15 K (cal/mol K): 27.515
Atomization energy at 0 K (kcal/mol): -1731.5891226851
Atomization energy at 298.15 K (kcal/mol): -1742.3772574131
Atomization enthalpy at 298.15 K (kcal/mol): -1751.860173421
Atomization free energy at 298.15 K (kcal/mol): -1614.972222616