Molecule SMILES: CC(C)C(=N)OCC#N
Rotational constants A, B, C (GHz): 3.65295, 0.79192, 0.69568
Dipole moment mu (Debye): 2.0241
Isotropic polarizability alpha (Bohr^3): 78.62
HOMO energy (Hartree): -0.2853
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1627.0261
Zero-point vibrational energy (Hartree): 0.157145
Internal energy at 0 K (Hartree): -419.225566
Internal energy at 298.15 K (Hartree): -419.21532
Enthalpy at 298.15 K (Hartree): -419.214375
Free energy at 298.15 K (Hartree): -419.261891
Heat capacity at 298.15 K (cal/mol K): 35.848
Atomization energy at 0 K (kcal/mol): -1825.9903216271
Atomization energy at 298.15 K (kcal/mol): -1836.4471316031
Atomization enthalpy at 298.15 K (kcal/mol): -1847.1154121121
Atomization free energy at 298.15 K (kcal/mol): -1698.913474037