Molecule SMILES: OCCOC(C#C)C#N
Rotational constants A, B, C (GHz): 2.37815, 0.98904, 0.72479
Dipole moment mu (Debye): 2.1427
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1493.0203
Zero-point vibrational energy (Hartree): 0.12117
Internal energy at 0 K (Hartree): -437.830699
Internal energy at 298.15 K (Hartree): -437.820841
Enthalpy at 298.15 K (Hartree): -437.819897
Free energy at 298.15 K (Hartree): -437.866692
Heat capacity at 298.15 K (cal/mol K): 34.16
Atomization energy at 0 K (kcal/mol): -1590.8212837331
Atomization energy at 298.15 K (kcal/mol): -1598.855908969
Atomization enthalpy at 298.15 K (kcal/mol): -1607.7458289721
Atomization free energy at 298.15 K (kcal/mol): -1483.64462906