Molecule SMILES: N#CC1C=CCN2CC12
Rotational constants A, B, C (GHz): 3.22345, 1.40972, 1.10753
Dipole moment mu (Debye): 3.5668
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1084.1331
Zero-point vibrational energy (Hartree): 0.13811
Internal energy at 0 K (Hartree): -380.861818
Internal energy at 298.15 K (Hartree): -380.854275
Enthalpy at 298.15 K (Hartree): -380.85333
Free energy at 298.15 K (Hartree): -380.894138
Heat capacity at 298.15 K (cal/mol K): 28.954
Atomization energy at 0 K (kcal/mol): -1734.7536505721
Atomization energy at 298.15 K (kcal/mol): -1745.130139396
Atomization enthalpy at 298.15 K (kcal/mol): -1754.612427895
Atomization free energy at 298.15 K (kcal/mol): -1618.790614881