Molecule SMILES: N#CC1CC2C3C1CN23
Rotational constants A, B, C (GHz): 3.81146, 1.36463, 1.28575
Dipole moment mu (Debye): 2.721
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1006.4633
Zero-point vibrational energy (Hartree): 0.139183
Internal energy at 0 K (Hartree): -380.846849
Internal energy at 298.15 K (Hartree): -380.840037
Enthalpy at 298.15 K (Hartree): -380.839092
Free energy at 298.15 K (Hartree): -380.878172
Heat capacity at 298.15 K (cal/mol K): 27.124
Atomization energy at 0 K (kcal/mol): -1725.3604683511
Atomization energy at 298.15 K (kcal/mol): -1736.1956662541
Atomization enthalpy at 298.15 K (kcal/mol): -1745.677954753
Atomization free energy at 298.15 K (kcal/mol): -1608.771806187