Molecule SMILES: O=CC#CC1COC=N1
Rotational constants A, B, C (GHz): 5.43954, 0.69895, 0.65969
Dipole moment mu (Debye): 2.878
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1607.3094
Zero-point vibrational energy (Hartree): 0.100638
Internal energy at 0 K (Hartree): -436.665453
Internal energy at 298.15 K (Hartree): -436.657048
Enthalpy at 298.15 K (Hartree): -436.656103
Free energy at 298.15 K (Hartree): -436.700815
Heat capacity at 298.15 K (cal/mol K): 27.91
Atomization energy at 0 K (kcal/mol): -1487.4705514331
Atomization energy at 298.15 K (kcal/mol): -1494.6398417581
Atomization enthalpy at 298.15 K (kcal/mol): -1502.343142242
Atomization free energy at 298.15 K (kcal/mol): -1393.268900353