Molecule SMILES: CC1=C(OC(=N)O1)C#N
Rotational constants A, B, C (GHz): 2.90954, 1.37909, 0.9411
Dipole moment mu (Debye): 2.2705
Isotropic polarizability alpha (Bohr^3): 70.62
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1149.3237
Zero-point vibrational energy (Hartree): 0.088872
Internal energy at 0 K (Hartree): -452.782721
Internal energy at 298.15 K (Hartree): -452.774867
Enthalpy at 298.15 K (Hartree): -452.773923
Free energy at 298.15 K (Hartree): -452.815393
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1412.453105501
Atomization energy at 298.15 K (kcal/mol): -1419.078973032
Atomization enthalpy at 298.15 K (kcal/mol): -1426.18990502
Atomization free energy at 298.15 K (kcal/mol): -1322.940829178