Molecule SMILES: N=C1C=COC(=C1)C#C
Rotational constants A, B, C (GHz): 3.63379, 1.23547, 0.92199
Dipole moment mu (Debye): 2.6402
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1744
Electronic spatial extent r2 (Bohr^2): 1183.674
Zero-point vibrational energy (Hartree): 0.101624
Internal energy at 0 K (Hartree): -399.539706
Internal energy at 298.15 K (Hartree): -399.53226
Enthalpy at 298.15 K (Hartree): -399.531316
Free energy at 298.15 K (Hartree): -399.571688
Heat capacity at 298.15 K (cal/mol K): 28.533
Atomization energy at 0 K (kcal/mol): -1545.239029973
Atomization energy at 298.15 K (kcal/mol): -1553.010728938
Atomization enthalpy at 298.15 K (kcal/mol): -1560.714656931
Atomization free energy at 298.15 K (kcal/mol): -1449.172422145