Molecule SMILES: COC=NC(CO)C#C
Rotational constants A, B, C (GHz): 2.36401, 0.96883, 0.79334
Dipole moment mu (Debye): 3.0889
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1499.64
Zero-point vibrational energy (Hartree): 0.143996
Internal energy at 0 K (Hartree): -439.031657
Internal energy at 298.15 K (Hartree): -439.021045
Enthalpy at 298.15 K (Hartree): -439.020101
Free energy at 298.15 K (Hartree): -439.068463
Heat capacity at 298.15 K (cal/mol K): 36.384
Atomization energy at 0 K (kcal/mol): -1716.581617441
Atomization energy at 298.15 K (kcal/mol): -1725.920206379
Atomization enthalpy at 298.15 K (kcal/mol): -1735.996118392
Atomization free energy at 298.15 K (kcal/mol): -1596.544165813