Molecule SMILES: O=CC1=NC(CO1)C#C
Rotational constants A, B, C (GHz): 4.54949, 0.96673, 0.86847
Dipole moment mu (Debye): 2.8957
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1278.4971
Zero-point vibrational energy (Hartree): 0.09963
Internal energy at 0 K (Hartree): -436.661593
Internal energy at 298.15 K (Hartree): -436.653323
Enthalpy at 298.15 K (Hartree): -436.652379
Free energy at 298.15 K (Hartree): -436.695653
Heat capacity at 298.15 K (cal/mol K): 29.004
Atomization energy at 0 K (kcal/mol): -1485.048366693
Atomization energy at 298.15 K (kcal/mol): -1492.302370733
Atomization enthalpy at 298.15 K (kcal/mol): -1500.006298726
Atomization free energy at 298.15 K (kcal/mol): -1390.029698895