Molecule SMILES: OCC1CN=C(O1)C#C
Rotational constants A, B, C (GHz): 3.13635, 1.1083, 0.86856
Dipole moment mu (Debye): 0.3812
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1292.1997
Zero-point vibrational energy (Hartree): 0.123649
Internal energy at 0 K (Hartree): -437.858986
Internal energy at 298.15 K (Hartree): -437.850419
Enthalpy at 298.15 K (Hartree): -437.849475
Free energy at 298.15 K (Hartree): -437.892899
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1608.5716308161
Atomization energy at 298.15 K (kcal/mol): -1617.416370171
Atomization enthalpy at 298.15 K (kcal/mol): -1626.306290174
Atomization free energy at 298.15 K (kcal/mol): -1500.089757423