Molecule SMILES: CN=C(C)OC(C)C#N
Rotational constants A, B, C (GHz): 3.02419, 0.89975, 0.80435
Dipole moment mu (Debye): 4.587
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1502.9039
Zero-point vibrational energy (Hartree): 0.15596
Internal energy at 0 K (Hartree): -419.229751
Internal energy at 298.15 K (Hartree): -419.218934
Enthalpy at 298.15 K (Hartree): -419.21799
Free energy at 298.15 K (Hartree): -419.267004
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -1828.6164467921
Atomization energy at 298.15 K (kcal/mol): -1838.714949129
Atomization enthalpy at 298.15 K (kcal/mol): -1849.383857147
Atomization free energy at 298.15 K (kcal/mol): -1702.121927554