Molecule SMILES: O=CC1=NCC(O1)C#C
Rotational constants A, B, C (GHz): 4.29732, 0.98124, 0.87864
Dipole moment mu (Debye): 3.8041
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1270.9369
Zero-point vibrational energy (Hartree): 0.09925
Internal energy at 0 K (Hartree): -436.659856
Internal energy at 298.15 K (Hartree): -436.651566
Enthalpy at 298.15 K (Hartree): -436.650622
Free energy at 298.15 K (Hartree): -436.693845
Heat capacity at 298.15 K (cal/mol K): 29.138
Atomization energy at 0 K (kcal/mol): -1483.95838356
Atomization energy at 298.15 K (kcal/mol): -1491.19983742
Atomization enthalpy at 298.15 K (kcal/mol): -1498.903765413
Atomization free energy at 298.15 K (kcal/mol): -1388.8951626231