Molecule SMILES: N#CC1C2CC3CC2N13
Rotational constants A, B, C (GHz): 4.11286, 1.40586, 1.35134
Dipole moment mu (Debye): 4.4039
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 975.6123
Zero-point vibrational energy (Hartree): 0.139523
Internal energy at 0 K (Hartree): -380.830113
Internal energy at 298.15 K (Hartree): -380.823636
Enthalpy at 298.15 K (Hartree): -380.822692
Free energy at 298.15 K (Hartree): -380.860934
Heat capacity at 298.15 K (cal/mol K): 26.455
Atomization energy at 0 K (kcal/mol): -1714.858477727
Atomization energy at 298.15 K (kcal/mol): -1725.9038911451
Atomization enthalpy at 298.15 K (kcal/mol): -1735.386807153
Atomization free energy at 298.15 K (kcal/mol): -1597.954806045