Molecule SMILES: CC(C#N)C1OC2CC12
Rotational constants A, B, C (GHz): 2.96154, 1.23566, 0.98045
Dipole moment mu (Debye): 3.1058
Isotropic polarizability alpha (Bohr^3): 75.51
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1215.6616
Zero-point vibrational energy (Hartree): 0.147194
Internal energy at 0 K (Hartree): -401.920744
Internal energy at 298.15 K (Hartree): -401.912254
Enthalpy at 298.15 K (Hartree): -401.91131
Free energy at 298.15 K (Hartree): -401.95422
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1783.658564487
Atomization energy at 298.15 K (kcal/mol): -1794.3293550321
Atomization enthalpy at 298.15 K (kcal/mol): -1804.405267045
Atomization free energy at 298.15 K (kcal/mol): -1661.787531561