Molecule SMILES: N=C1OCC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.90169, 1.03548, 0.88715
Dipole moment mu (Debye): 2.8366
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1255.4924
Zero-point vibrational energy (Hartree): 0.124903
Internal energy at 0 K (Hartree): -400.732193
Internal energy at 298.15 K (Hartree): -400.724248
Enthalpy at 298.15 K (Hartree): -400.723304
Free energy at 298.15 K (Hartree): -400.764825
Heat capacity at 298.15 K (cal/mol K): 30.276
Atomization energy at 0 K (kcal/mol): -1665.683734942
Atomization energy at 298.15 K (kcal/mol): -1674.919412404
Atomization enthalpy at 298.15 K (kcal/mol): -1683.809332407
Atomization free energy at 298.15 K (kcal/mol): -1556.654046192