Molecule SMILES: CC1(C)OC1(C)CC#N
Rotational constants A, B, C (GHz): 3.17239, 1.06033, 0.91328
Dipole moment mu (Debye): 5.1741
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2742
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.3058
Electronic spatial extent r2 (Bohr^2): 1339.5329
Zero-point vibrational energy (Hartree): 0.167217
Internal energy at 0 K (Hartree): -403.161372
Internal energy at 298.15 K (Hartree): -403.150845
Enthalpy at 298.15 K (Hartree): -403.149901
Free energy at 298.15 K (Hartree): -403.19725
Heat capacity at 298.15 K (cal/mol K): 37.663
Atomization energy at 0 K (kcal/mol): -1934.312180225
Atomization energy at 298.15 K (kcal/mol): -1945.481840425
Atomization enthalpy at 298.15 K (kcal/mol): -1956.743744448
Atomization free energy at 298.15 K (kcal/mol): -1800.577462145