Molecule SMILES: O=C1C(OC1C#N)C#C
Rotational constants A, B, C (GHz): 4.01095, 1.0673, 0.89367
Dipole moment mu (Debye): 3.8517
Isotropic polarizability alpha (Bohr^3): 68.21
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1203.4601
Zero-point vibrational energy (Hartree): 0.074622
Internal energy at 0 K (Hartree): -435.438306
Internal energy at 298.15 K (Hartree): -435.430058
Enthalpy at 298.15 K (Hartree): -435.429114
Free energy at 298.15 K (Hartree): -435.472072
Heat capacity at 298.15 K (cal/mol K): 28.773
Atomization energy at 0 K (kcal/mol): -1345.2763845241
Atomization energy at 298.15 K (kcal/mol): -1350.767088274
Atomization enthalpy at 298.15 K (kcal/mol): -1357.285024257
Atomization free energy at 298.15 K (kcal/mol): -1263.4441908521