Molecule SMILES: CC1(C)COC1CC#N
Rotational constants A, B, C (GHz): 3.13562, 0.97451, 0.90828
Dipole moment mu (Debye): 5.6533
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2954
Electronic spatial extent r2 (Bohr^2): 1374.6106
Zero-point vibrational energy (Hartree): 0.169299
Internal energy at 0 K (Hartree): -403.152944
Internal energy at 298.15 K (Hartree): -403.143217
Enthalpy at 298.15 K (Hartree): -403.142273
Free energy at 298.15 K (Hartree): -403.188185
Heat capacity at 298.15 K (cal/mol K): 35.22
Atomization energy at 0 K (kcal/mol): -1929.0235343731
Atomization energy at 298.15 K (kcal/mol): -1940.695201773
Atomization enthalpy at 298.15 K (kcal/mol): -1951.957105796
Atomization free energy at 298.15 K (kcal/mol): -1794.88909306