Molecule SMILES: COC(C)COCC#N
Rotational constants A, B, C (GHz): 1.89783, 1.40654, 1.06039
Dipole moment mu (Debye): 3.6574
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1249.5423
Zero-point vibrational energy (Hartree): 0.168186
Internal energy at 0 K (Hartree): -440.273141
Internal energy at 298.15 K (Hartree): -440.262559
Enthalpy at 298.15 K (Hartree): -440.261614
Free energy at 298.15 K (Hartree): -440.30965
Heat capacity at 298.15 K (cal/mol K): 36.568
Atomization energy at 0 K (kcal/mol): -1867.7723808831
Atomization energy at 298.15 K (kcal/mol): -1878.9069005791
Atomization enthalpy at 298.15 K (kcal/mol): -1890.168177093
Atomization free energy at 298.15 K (kcal/mol): -1734.17759731