Molecule SMILES: N=C1OCC=CC1C#C
Rotational constants A, B, C (GHz): 2.09178, 1.77014, 1.28273
Dipole moment mu (Debye): 3.2348
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0075
HOMO-LUMO gap (Hartree): 0.2477
Electronic spatial extent r2 (Bohr^2): 1036.9191
Zero-point vibrational energy (Hartree): 0.124198
Internal energy at 0 K (Hartree): -400.720808
Internal energy at 298.15 K (Hartree): -400.712568
Enthalpy at 298.15 K (Hartree): -400.711624
Free energy at 298.15 K (Hartree): -400.754191
Heat capacity at 298.15 K (cal/mol K): 30.633
Atomization energy at 0 K (kcal/mol): -1658.539544977
Atomization energy at 298.15 K (kcal/mol): -1667.590107284
Atomization enthalpy at 298.15 K (kcal/mol): -1676.480027287
Atomization free energy at 298.15 K (kcal/mol): -1549.981115486