Molecule SMILES: CCOC1CC(C1)C#N
Rotational constants A, B, C (GHz): 5.30774, 0.69188, 0.6749
Dipole moment mu (Debye): 3.8229
Isotropic polarizability alpha (Bohr^3): 81.26
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1712.2518
Zero-point vibrational energy (Hartree): 0.170148
Internal energy at 0 K (Hartree): -403.151587
Internal energy at 298.15 K (Hartree): -403.142023
Enthalpy at 298.15 K (Hartree): -403.141079
Free energy at 298.15 K (Hartree): -403.18709
Heat capacity at 298.15 K (cal/mol K): 34.198
Atomization energy at 0 K (kcal/mol): -1928.1720046601
Atomization energy at 298.15 K (kcal/mol): -1939.945956027
Atomization enthalpy at 298.15 K (kcal/mol): -1951.20786005
Atomization free energy at 298.15 K (kcal/mol): -1794.201970705