Molecule SMILES: CC1(COC1C#C)C#N
Rotational constants A, B, C (GHz): 2.49946, 1.2957, 1.12692
Dipole moment mu (Debye): 2.9886
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2747
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1136.0466
Zero-point vibrational energy (Hartree): 0.122145
Internal energy at 0 K (Hartree): -400.704425
Internal energy at 298.15 K (Hartree): -400.695437
Enthalpy at 298.15 K (Hartree): -400.694492
Free energy at 298.15 K (Hartree): -400.738337
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1648.2590650301
Atomization energy at 298.15 K (kcal/mol): -1656.8402506051
Atomization enthalpy at 298.15 K (kcal/mol): -1665.729543099
Atomization free energy at 298.15 K (kcal/mol): -1540.0325878