Molecule SMILES: C#CC1COC(O1)C#N
Rotational constants A, B, C (GHz): 4.87597, 1.02708, 0.96638
Dipole moment mu (Debye): 3.7225
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1181.5282
Zero-point vibrational energy (Hartree): 0.10002
Internal energy at 0 K (Hartree): -436.645231
Internal energy at 298.15 K (Hartree): -436.637067
Enthalpy at 298.15 K (Hartree): -436.636122
Free energy at 298.15 K (Hartree): -436.679056
Heat capacity at 298.15 K (cal/mol K): 29.055
Atomization energy at 0 K (kcal/mol): -1474.7810644351
Atomization energy at 298.15 K (kcal/mol): -1482.101584429
Atomization enthalpy at 298.15 K (kcal/mol): -1489.8048849131
Atomization free energy at 298.15 K (kcal/mol): -1379.614932022