Molecule SMILES: CC(C)C1OC1CC#N
Rotational constants A, B, C (GHz): 2.47094, 1.07659, 0.82753
Dipole moment mu (Debye): 2.3266
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1422.7016
Zero-point vibrational energy (Hartree): 0.168913
Internal energy at 0 K (Hartree): -403.152885
Internal energy at 298.15 K (Hartree): -403.142896
Enthalpy at 298.15 K (Hartree): -403.141952
Free energy at 298.15 K (Hartree): -403.188704
Heat capacity at 298.15 K (cal/mol K): 35.833
Atomization energy at 0 K (kcal/mol): -1928.9865113421
Atomization energy at 298.15 K (kcal/mol): -1940.493771384
Atomization enthalpy at 298.15 K (kcal/mol): -1951.755675407
Atomization free energy at 298.15 K (kcal/mol): -1795.214770231