Molecule SMILES: O=CC1(OC1C#C)C#N
Rotational constants A, B, C (GHz): 2.90635, 1.28093, 1.03267
Dipole moment mu (Debye): 2.972
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2857
LUMO energy (Hartree): -0.0784
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1105.0836
Zero-point vibrational energy (Hartree): 0.073491
Internal energy at 0 K (Hartree): -435.428598
Internal energy at 298.15 K (Hartree): -435.420004
Enthalpy at 298.15 K (Hartree): -435.41906
Free energy at 298.15 K (Hartree): -435.462199
Heat capacity at 298.15 K (cal/mol K): 29.875
Atomization energy at 0 K (kcal/mol): -1339.1845271521
Atomization energy at 298.15 K (kcal/mol): -1344.4581127881
Atomization enthalpy at 298.15 K (kcal/mol): -1350.976048771
Atomization free energy at 298.15 K (kcal/mol): -1257.248794495