Molecule SMILES: N#CCN1C2CC=CC12
Rotational constants A, B, C (GHz): 3.59222, 1.15668, 1.09855
Dipole moment mu (Debye): 4.9563
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1142.6276
Zero-point vibrational energy (Hartree): 0.137262
Internal energy at 0 K (Hartree): -380.856023
Internal energy at 298.15 K (Hartree): -380.848399
Enthalpy at 298.15 K (Hartree): -380.847455
Free energy at 298.15 K (Hartree): -380.888804
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1731.117235917
Atomization energy at 298.15 K (kcal/mol): -1741.442896512
Atomization enthalpy at 298.15 K (kcal/mol): -1750.92581252
Atomization free energy at 298.15 K (kcal/mol): -1615.443481875