Molecule SMILES: N#CC1CC2CC2N1
Rotational constants A, B, C (GHz): 3.71527, 1.76854, 1.725
Dipole moment mu (Debye): 3.2365
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 827.8536
Zero-point vibrational energy (Hartree): 0.133476
Internal energy at 0 K (Hartree): -342.783249
Internal energy at 298.15 K (Hartree): -342.776526
Enthalpy at 298.15 K (Hartree): -342.775582
Free energy at 298.15 K (Hartree): -342.814083
Heat capacity at 298.15 K (cal/mol K): 26.066
Atomization energy at 0 K (kcal/mol): -1589.298946899
Atomization energy at 298.15 K (kcal/mol): -1599.30081285
Atomization enthalpy at 298.15 K (kcal/mol): -1608.191360362
Atomization free energy at 298.15 K (kcal/mol): -1481.530551239