Molecule SMILES: C#CC1CN=C2CCN12
Rotational constants A, B, C (GHz): 2.63778, 1.68522, 1.23974
Dipole moment mu (Debye): 2.3423
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1030.4712
Zero-point vibrational energy (Hartree): 0.137219
Internal energy at 0 K (Hartree): -380.817965
Internal energy at 298.15 K (Hartree): -380.810278
Enthalpy at 298.15 K (Hartree): -380.809334
Free energy at 298.15 K (Hartree): -380.850152
Heat capacity at 298.15 K (cal/mol K): 29.667
Atomization energy at 0 K (kcal/mol): -1707.235498395
Atomization energy at 298.15 K (kcal/mol): -1717.521625923
Atomization enthalpy at 298.15 K (kcal/mol): -1727.004541931
Atomization free energy at 298.15 K (kcal/mol): -1591.189004007