Molecule SMILES: COC(C)CNCC#N
Rotational constants A, B, C (GHz): 3.33817, 0.6765, 0.5824
Dipole moment mu (Debye): 4.8279
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1896.3259
Zero-point vibrational energy (Hartree): 0.180695
Internal energy at 0 K (Hartree): -420.400447
Internal energy at 298.15 K (Hartree): -420.389568
Enthalpy at 298.15 K (Hartree): -420.388624
Free energy at 298.15 K (Hartree): -420.437576
Heat capacity at 298.15 K (cal/mol K): 37.516
Atomization energy at 0 K (kcal/mol): -1935.387103142
Atomization energy at 298.15 K (kcal/mol): -1947.223805409
Atomization enthalpy at 298.15 K (kcal/mol): -1959.078705437
Atomization free energy at 298.15 K (kcal/mol): -1795.443811016