Molecule SMILES: N#CC1CC2C3CN2C13
Rotational constants A, B, C (GHz): 4.08927, 1.31879, 1.19433
Dipole moment mu (Debye): 5.3148
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1046.254
Zero-point vibrational energy (Hartree): 0.1391
Internal energy at 0 K (Hartree): -380.822301
Internal energy at 298.15 K (Hartree): -380.81558
Enthalpy at 298.15 K (Hartree): -380.814636
Free energy at 298.15 K (Hartree): -380.85358
Heat capacity at 298.15 K (cal/mol K): 26.784
Atomization energy at 0 K (kcal/mol): -1709.956377419
Atomization energy at 298.15 K (kcal/mol): -1720.8486786411
Atomization enthalpy at 298.15 K (kcal/mol): -1730.331594649
Atomization free energy at 298.15 K (kcal/mol): -1593.3401048591