Molecule SMILES: CC(OC(=N)C=O)C#N
Rotational constants A, B, C (GHz): 3.67387, 0.85733, 0.7586
Dipole moment mu (Debye): 2.3147
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2875
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1444.5176
Zero-point vibrational energy (Hartree): 0.110265
Internal energy at 0 K (Hartree): -453.964211
Internal energy at 298.15 K (Hartree): -453.954927
Enthalpy at 298.15 K (Hartree): -453.953982
Free energy at 298.15 K (Hartree): -453.99918
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1525.997093997
Atomization energy at 298.15 K (kcal/mol): -1533.502729146
Atomization enthalpy at 298.15 K (kcal/mol): -1541.799025635
Atomization free energy at 298.15 K (kcal/mol): -1424.5552440751