Molecule SMILES: O=CC1COC(=N1)C#C
Rotational constants A, B, C (GHz): 4.37047, 0.99497, 0.90941
Dipole moment mu (Debye): 1.7511
Isotropic polarizability alpha (Bohr^3): 72.73
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1244.0376
Zero-point vibrational energy (Hartree): 0.099509
Internal energy at 0 K (Hartree): -436.667391
Internal energy at 298.15 K (Hartree): -436.659221
Enthalpy at 298.15 K (Hartree): -436.658277
Free energy at 298.15 K (Hartree): -436.701044
Heat capacity at 298.15 K (cal/mol K): 28.867
Atomization energy at 0 K (kcal/mol): -1488.6866638751
Atomization energy at 298.15 K (kcal/mol): -1496.003418815
Atomization enthalpy at 298.15 K (kcal/mol): -1503.707346808
Atomization free energy at 298.15 K (kcal/mol): -1393.4125999141