Molecule SMILES: CC(C)(COC=N)C#N
Rotational constants A, B, C (GHz): 3.50665, 0.81369, 0.7751
Dipole moment mu (Debye): 1.8912
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1522.777
Zero-point vibrational energy (Hartree): 0.156781
Internal energy at 0 K (Hartree): -419.223972
Internal energy at 298.15 K (Hartree): -419.213422
Enthalpy at 298.15 K (Hartree): -419.212478
Free energy at 298.15 K (Hartree): -419.261679
Heat capacity at 298.15 K (cal/mol K): 36.412
Atomization energy at 0 K (kcal/mol): -1824.9900722811
Atomization energy at 298.15 K (kcal/mol): -1835.256119521
Atomization enthalpy at 298.15 K (kcal/mol): -1845.925027539
Atomization free energy at 298.15 K (kcal/mol): -1698.7804421291