Molecule SMILES: C#CC12CN1C1CC1C2
Rotational constants A, B, C (GHz): 4.03977, 1.30594, 1.16504
Dipole moment mu (Debye): 1.7015
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1086.1511
Zero-point vibrational energy (Hartree): 0.14815
Internal energy at 0 K (Hartree): -364.736643
Internal energy at 298.15 K (Hartree): -364.729098
Enthalpy at 298.15 K (Hartree): -364.728154
Free energy at 298.15 K (Hartree): -364.768276
Heat capacity at 298.15 K (cal/mol K): 30.829
Atomization energy at 0 K (kcal/mol): -1804.809382841
Atomization energy at 298.15 K (kcal/mol): -1816.0737969001
Atomization enthalpy at 298.15 K (kcal/mol): -1826.149708913
Atomization free energy at 298.15 K (kcal/mol): -1682.0378745001