Molecule SMILES: COC(C)C(C)(N)C#N
Rotational constants A, B, C (GHz): 1.95412, 1.43403, 1.0484
Dipole moment mu (Debye): 4.9933
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.293
Electronic spatial extent r2 (Bohr^2): 1264.5382
Zero-point vibrational energy (Hartree): 0.179698
Internal energy at 0 K (Hartree): -420.408051
Internal energy at 298.15 K (Hartree): -420.39697
Enthalpy at 298.15 K (Hartree): -420.396026
Free energy at 298.15 K (Hartree): -420.444068
Heat capacity at 298.15 K (cal/mol K): 39.804
Atomization energy at 0 K (kcal/mol): -1940.1586815781
Atomization energy at 298.15 K (kcal/mol): -1951.8686270271
Atomization enthalpy at 298.15 K (kcal/mol): -1963.723527055
Atomization free energy at 298.15 K (kcal/mol): -1799.5175994441