Molecule SMILES: CC1COC1(C)CC#N
Rotational constants A, B, C (GHz): 3.24258, 1.04803, 0.97353
Dipole moment mu (Debye): 5.4323
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 1301.5362
Zero-point vibrational energy (Hartree): 0.169237
Internal energy at 0 K (Hartree): -403.15691
Internal energy at 298.15 K (Hartree): -403.147182
Enthalpy at 298.15 K (Hartree): -403.146238
Free energy at 298.15 K (Hartree): -403.191909
Heat capacity at 298.15 K (cal/mol K): 35.377
Atomization energy at 0 K (kcal/mol): -1931.512235067
Atomization energy at 298.15 K (kcal/mol): -1943.183274958
Atomization enthalpy at 298.15 K (kcal/mol): -1954.445178981
Atomization free energy at 298.15 K (kcal/mol): -1797.225936576