Molecule SMILES: N#CC1CC2CN2C1
Rotational constants A, B, C (GHz): 3.78734, 1.72897, 1.69629
Dipole moment mu (Debye): 3.2025
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 834.0754
Zero-point vibrational energy (Hartree): 0.133339
Internal energy at 0 K (Hartree): -342.782161
Internal energy at 298.15 K (Hartree): -342.7755
Enthalpy at 298.15 K (Hartree): -342.774555
Free energy at 298.15 K (Hartree): -342.812973
Heat capacity at 298.15 K (cal/mol K): 25.645
Atomization energy at 0 K (kcal/mol): -1588.616217107
Atomization energy at 298.15 K (kcal/mol): -1598.6569886161
Atomization enthalpy at 298.15 K (kcal/mol): -1607.546908619
Atomization free energy at 298.15 K (kcal/mol): -1480.834016249