Molecule SMILES: O=C1OC(C#C)C1C#N
Rotational constants A, B, C (GHz): 2.18978, 1.64587, 1.06418
Dipole moment mu (Debye): 4.2113
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1061.327
Zero-point vibrational energy (Hartree): 0.076038
Internal energy at 0 K (Hartree): -435.4739
Internal energy at 298.15 K (Hartree): -435.465949
Enthalpy at 298.15 K (Hartree): -435.465005
Free energy at 298.15 K (Hartree): -435.50706
Heat capacity at 298.15 K (cal/mol K): 28.093
Atomization energy at 0 K (kcal/mol): -1367.6119398701
Atomization energy at 298.15 K (kcal/mol): -1373.289013793
Atomization enthalpy at 298.15 K (kcal/mol): -1379.806949776
Atomization free energy at 298.15 K (kcal/mol): -1285.3994757441