Molecule SMILES: CC(OC1(C)CC1)C#N
Rotational constants A, B, C (GHz): 2.40973, 1.22098, 1.0076
Dipole moment mu (Debye): 3.318
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1288.1379
Zero-point vibrational energy (Hartree): 0.16822
Internal energy at 0 K (Hartree): -403.14508
Internal energy at 298.15 K (Hartree): -403.1351
Enthalpy at 298.15 K (Hartree): -403.134156
Free energy at 298.15 K (Hartree): -403.180875
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -1924.0888035971
Atomization energy at 298.15 K (kcal/mol): -1935.6017112201
Atomization enthalpy at 298.15 K (kcal/mol): -1946.863615243
Atomization free energy at 298.15 K (kcal/mol): -1790.30200227