Molecule SMILES: CCC12CN(C1)C2C#C
Rotational constants A, B, C (GHz): 2.63588, 1.29241, 1.03017
Dipole moment mu (Debye): 2.1234
Isotropic polarizability alpha (Bohr^3): 86
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1240.3006
Zero-point vibrational energy (Hartree): 0.170182
Internal energy at 0 K (Hartree): -365.903354
Internal energy at 298.15 K (Hartree): -365.894528
Enthalpy at 298.15 K (Hartree): -365.893584
Free energy at 298.15 K (Hartree): -365.936929
Heat capacity at 298.15 K (cal/mol K): 34.018
Atomization energy at 0 K (kcal/mol): -1909.079415826
Atomization energy at 298.15 K (kcal/mol): -1921.317096344
Atomization enthalpy at 298.15 K (kcal/mol): -1932.579000367
Atomization free energy at 298.15 K (kcal/mol): -1774.1555681911