Molecule SMILES: N#CC1C2C3CCN1C23
Rotational constants A, B, C (GHz): 2.97322, 1.70096, 1.51776
Dipole moment mu (Debye): 3.7902
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 922.6051
Zero-point vibrational energy (Hartree): 0.139123
Internal energy at 0 K (Hartree): -380.840835
Internal energy at 298.15 K (Hartree): -380.834066
Enthalpy at 298.15 K (Hartree): -380.833122
Free energy at 298.15 K (Hartree): -380.871914
Heat capacity at 298.15 K (cal/mol K): 27.193
Atomization energy at 0 K (kcal/mol): -1721.5866292251
Atomization energy at 298.15 K (kcal/mol): -1732.4488100151
Atomization enthalpy at 298.15 K (kcal/mol): -1741.931726023
Atomization free energy at 298.15 K (kcal/mol): -1604.844854865