Molecule SMILES: N#CC1CN1CC1CC1
Rotational constants A, B, C (GHz): 3.39384, 0.91607, 0.81587
Dipole moment mu (Debye): 3.2455
Isotropic polarizability alpha (Bohr^3): 81.01
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2689
Electronic spatial extent r2 (Bohr^2): 1440.7272
Zero-point vibrational energy (Hartree): 0.159325
Internal energy at 0 K (Hartree): -382.035566
Internal energy at 298.15 K (Hartree): -382.026719
Enthalpy at 298.15 K (Hartree): -382.025775
Free energy at 298.15 K (Hartree): -382.070022
Heat capacity at 298.15 K (cal/mol K): 32.543
Atomization energy at 0 K (kcal/mol): -1843.43946439
Atomization energy at 298.15 K (kcal/mol): -1854.774786966
Atomization enthalpy at 298.15 K (kcal/mol): -1865.443694984
Atomization free energy at 298.15 K (kcal/mol): -1715.445826151