Molecule SMILES: O=C1CN=COC1C#C
Rotational constants A, B, C (GHz): 2.11963, 1.7886, 1.2997
Dipole moment mu (Debye): 1.7066
Isotropic polarizability alpha (Bohr^3): 67.99
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 993.4166
Zero-point vibrational energy (Hartree): 0.099894
Internal energy at 0 K (Hartree): -436.662998
Internal energy at 298.15 K (Hartree): -436.655
Enthalpy at 298.15 K (Hartree): -436.654056
Free energy at 298.15 K (Hartree): -436.696234
Heat capacity at 298.15 K (cal/mol K): 28.902
Atomization energy at 0 K (kcal/mol): -1485.930016838
Atomization energy at 298.15 K (kcal/mol): -1493.354703326
Atomization enthalpy at 298.15 K (kcal/mol): -1501.0586313191
Atomization free energy at 298.15 K (kcal/mol): -1390.394281624