Molecule SMILES: N#CC1CC2CN(C2)C1
Rotational constants A, B, C (GHz): 3.70915, 1.21802, 1.10604
Dipole moment mu (Debye): 4.0394
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1132.7736
Zero-point vibrational energy (Hartree): 0.163114
Internal energy at 0 K (Hartree): -382.05893
Internal energy at 298.15 K (Hartree): -382.051553
Enthalpy at 298.15 K (Hartree): -382.050609
Free energy at 298.15 K (Hartree): -382.090905
Heat capacity at 298.15 K (cal/mol K): 29.313
Atomization energy at 0 K (kcal/mol): -1858.100584666
Atomization energy at 298.15 K (kcal/mol): -1870.3583454721
Atomization enthalpy at 298.15 K (kcal/mol): -1881.02725349
Atomization free energy at 298.15 K (kcal/mol): -1728.5500965981