Molecule SMILES: N#CC1NC2CCC1C2
Rotational constants A, B, C (GHz): 3.04744, 1.44472, 1.34673
Dipole moment mu (Debye): 4.8789
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1028.5642
Zero-point vibrational energy (Hartree): 0.16387
Internal energy at 0 K (Hartree): -382.094353
Internal energy at 298.15 K (Hartree): -382.087156
Enthalpy at 298.15 K (Hartree): -382.086212
Free energy at 298.15 K (Hartree): -382.125989
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1880.328835973
Atomization energy at 298.15 K (kcal/mol): -1892.699548399
Atomization enthalpy at 298.15 K (kcal/mol): -1903.368456417
Atomization free energy at 298.15 K (kcal/mol): -1750.565622354