Molecule SMILES: C1CC(=NCC#N)OC1
Rotational constants A, B, C (GHz): 3.7177, 1.01793, 0.89885
Dipole moment mu (Debye): 5.4667
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1308.042
Zero-point vibrational energy (Hartree): 0.137308
Internal energy at 0 K (Hartree): -418.039978
Internal energy at 298.15 K (Hartree): -418.031584
Enthalpy at 298.15 K (Hartree): -418.03064
Free energy at 298.15 K (Hartree): -418.074261
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -1709.874801249
Atomization energy at 298.15 K (kcal/mol): -1719.716652405
Atomization enthalpy at 298.15 K (kcal/mol): -1729.199568413
Atomization free energy at 298.15 K (kcal/mol): -1594.887542053