Molecule SMILES: CCOC(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.21681, 1.08756, 0.77242
Dipole moment mu (Debye): 3.3959
Isotropic polarizability alpha (Bohr^3): 80.88
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1516.3914
Zero-point vibrational energy (Hartree): 0.169212
Internal energy at 0 K (Hartree): -403.141292
Internal energy at 298.15 K (Hartree): -403.131286
Enthalpy at 298.15 K (Hartree): -403.130342
Free energy at 298.15 K (Hartree): -403.177242
Heat capacity at 298.15 K (cal/mol K): 35.372
Atomization energy at 0 K (kcal/mol): -1921.7117995051
Atomization energy at 298.15 K (kcal/mol): -1933.208391894
Atomization enthalpy at 298.15 K (kcal/mol): -1944.470295917
Atomization free energy at 298.15 K (kcal/mol): -1788.022262073