Molecule SMILES: OCC1(CN=CO1)C#C
Rotational constants A, B, C (GHz): 2.30699, 1.54596, 1.20562
Dipole moment mu (Debye): 0.2424
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1066.3748
Zero-point vibrational energy (Hartree): 0.123304
Internal energy at 0 K (Hartree): -437.853299
Internal energy at 298.15 K (Hartree): -437.844753
Enthalpy at 298.15 K (Hartree): -437.843809
Free energy at 298.15 K (Hartree): -437.886758
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1605.002987133
Atomization energy at 298.15 K (kcal/mol): -1613.8609041771
Atomization enthalpy at 298.15 K (kcal/mol): -1622.7508241801
Atomization free energy at 298.15 K (kcal/mol): -1496.236224654