Molecule SMILES: O=CC1CN=C(O1)C#C
Rotational constants A, B, C (GHz): 3.24204, 1.21302, 0.99244
Dipole moment mu (Debye): 2.325
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1160.5072
Zero-point vibrational energy (Hartree): 0.099232
Internal energy at 0 K (Hartree): -436.663823
Internal energy at 298.15 K (Hartree): -436.655658
Enthalpy at 298.15 K (Hartree): -436.654714
Free energy at 298.15 K (Hartree): -436.69747
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1486.447711763
Atomization energy at 298.15 K (kcal/mol): -1493.767604248
Atomization enthalpy at 298.15 K (kcal/mol): -1501.471532241
Atomization free energy at 298.15 K (kcal/mol): -1391.169882748