Molecule SMILES: CN=C1NC(CO1)C#C
Rotational constants A, B, C (GHz): 3.35174, 1.07407, 0.9934
Dipole moment mu (Debye): 2.8467
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2482
Electronic spatial extent r2 (Bohr^2): 1261.6948
Zero-point vibrational energy (Hartree): 0.135754
Internal energy at 0 K (Hartree): -417.983779
Internal energy at 298.15 K (Hartree): -417.974771
Enthalpy at 298.15 K (Hartree): -417.973827
Free energy at 298.15 K (Hartree): -418.01842
Heat capacity at 298.15 K (cal/mol K): 32.233
Atomization energy at 0 K (kcal/mol): -1674.609422958
Atomization energy at 298.15 K (kcal/mol): -1684.065983588
Atomization enthalpy at 298.15 K (kcal/mol): -1693.548899596
Atomization free energy at 298.15 K (kcal/mol): -1559.846811984