Molecule SMILES: CC1(CC#N)OC1C#C
Rotational constants A, B, C (GHz): 5.04742, 0.86759, 0.82115
Dipole moment mu (Debye): 4.6001
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1369.1339
Zero-point vibrational energy (Hartree): 0.120979
Internal energy at 0 K (Hartree): -400.711411
Internal energy at 298.15 K (Hartree): -400.702047
Enthalpy at 298.15 K (Hartree): -400.701103
Free energy at 298.15 K (Hartree): -400.745881
Heat capacity at 298.15 K (cal/mol K): 33.661
Atomization energy at 0 K (kcal/mol): -1652.642842904
Atomization energy at 298.15 K (kcal/mol): -1660.988085095
Atomization enthalpy at 298.15 K (kcal/mol): -1669.878005098
Atomization free energy at 298.15 K (kcal/mol): -1544.766515696