Molecule SMILES: CC1OC(CC#N)C1C
Rotational constants A, B, C (GHz): 3.07326, 0.99059, 0.84956
Dipole moment mu (Debye): 5.6288
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1409.4411
Zero-point vibrational energy (Hartree): 0.169747
Internal energy at 0 K (Hartree): -403.155909
Internal energy at 298.15 K (Hartree): -403.146216
Enthalpy at 298.15 K (Hartree): -403.145272
Free energy at 298.15 K (Hartree): -403.19143
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -1930.8840985581
Atomization energy at 298.15 K (kcal/mol): -1942.577101264
Atomization enthalpy at 298.15 K (kcal/mol): -1953.839005287
Atomization free energy at 298.15 K (kcal/mol): -1796.9253597651