Molecule SMILES: N#CC1C2CN1C1CC21
Rotational constants A, B, C (GHz): 4.16301, 1.32762, 1.25983
Dipole moment mu (Debye): 4.8035
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1019.4373
Zero-point vibrational energy (Hartree): 0.138869
Internal energy at 0 K (Hartree): -380.806293
Internal energy at 298.15 K (Hartree): -380.799646
Enthalpy at 298.15 K (Hartree): -380.798702
Free energy at 298.15 K (Hartree): -380.837147
Heat capacity at 298.15 K (cal/mol K): 27.395
Atomization energy at 0 K (kcal/mol): -1699.911213347
Atomization energy at 298.15 K (kcal/mol): -1710.849950235
Atomization enthalpy at 298.15 K (kcal/mol): -1720.332866243
Atomization free energy at 298.15 K (kcal/mol): -1583.028249462