Molecule SMILES: CC1C(C#N)C1(O)C#C
Rotational constants A, B, C (GHz): 2.58974, 1.23881, 1.06738
Dipole moment mu (Debye): 3.8275
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1175.9195
Zero-point vibrational energy (Hartree): 0.121271
Internal energy at 0 K (Hartree): -400.713872
Internal energy at 298.15 K (Hartree): -400.704371
Enthalpy at 298.15 K (Hartree): -400.703427
Free energy at 298.15 K (Hartree): -400.747904
Heat capacity at 298.15 K (cal/mol K): 34.663
Atomization energy at 0 K (kcal/mol): -1654.187142553
Atomization energy at 298.15 K (kcal/mol): -1662.446416011
Atomization enthalpy at 298.15 K (kcal/mol): -1671.336336014
Atomization free energy at 298.15 K (kcal/mol): -1546.035966403