Molecule SMILES: CCOC1CC1(N)C#N
Rotational constants A, B, C (GHz): 3.23412, 0.88678, 0.86389
Dipole moment mu (Debye): 4.4516
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1447.8235
Zero-point vibrational energy (Hartree): 0.157853
Internal energy at 0 K (Hartree): -419.190966
Internal energy at 298.15 K (Hartree): -419.181081
Enthalpy at 298.15 K (Hartree): -419.180137
Free energy at 298.15 K (Hartree): -419.226131
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -1804.2785102271
Atomization energy at 298.15 K (kcal/mol): -1814.9618509521
Atomization enthalpy at 298.15 K (kcal/mol): -1825.63075897
Atomization free energy at 298.15 K (kcal/mol): -1676.4737521971