Molecule SMILES: CC12CN1C(C)(C2)C#C
Rotational constants A, B, C (GHz): 2.64624, 1.42301, 1.12977
Dipole moment mu (Debye): 1.8031
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1169.1766
Zero-point vibrational energy (Hartree): 0.16839
Internal energy at 0 K (Hartree): -365.940615
Internal energy at 298.15 K (Hartree): -365.931322
Enthalpy at 298.15 K (Hartree): -365.930378
Free energy at 298.15 K (Hartree): -365.973899
Heat capacity at 298.15 K (cal/mol K): 36.203
Atomization energy at 0 K (kcal/mol): -1932.461028675
Atomization energy at 298.15 K (kcal/mol): -1944.4056624901
Atomization enthalpy at 298.15 K (kcal/mol): -1955.667566513
Atomization free energy at 298.15 K (kcal/mol): -1797.354575921