Molecule SMILES: C1C=CCN1CCC#N
Rotational constants A, B, C (GHz): 5.95082, 0.72249, 0.6678
Dipole moment mu (Debye): 4.401
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1629.7356
Zero-point vibrational energy (Hartree): 0.160009
Internal energy at 0 K (Hartree): -382.080299
Internal energy at 298.15 K (Hartree): -382.071501
Enthalpy at 298.15 K (Hartree): -382.070557
Free energy at 298.15 K (Hartree): -382.114798
Heat capacity at 298.15 K (cal/mol K): 31.772
Atomization energy at 0 K (kcal/mol): -1871.509824487
Atomization energy at 298.15 K (kcal/mol): -1882.875895004
Atomization enthalpy at 298.15 K (kcal/mol): -1893.544803022
Atomization free energy at 298.15 K (kcal/mol): -1743.543169135