Molecule SMILES: CC(COC=N)CC#N
Rotational constants A, B, C (GHz): 6.22176, 0.5918, 0.5645
Dipole moment mu (Debye): 4.9489
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1894.0062
Zero-point vibrational energy (Hartree): 0.157559
Internal energy at 0 K (Hartree): -419.222898
Internal energy at 298.15 K (Hartree): -419.212546
Enthalpy at 298.15 K (Hartree): -419.211602
Free energy at 298.15 K (Hartree): -419.259905
Heat capacity at 298.15 K (cal/mol K): 35.246
Atomization energy at 0 K (kcal/mol): -1824.316127615
Atomization energy at 298.15 K (kcal/mol): -1834.706421637
Atomization enthalpy at 298.15 K (kcal/mol): -1845.375329655
Atomization free energy at 298.15 K (kcal/mol): -1697.667241163