Molecule SMILES: CC(C)OC(C)C#N
Rotational constants A, B, C (GHz): 3.01076, 1.42509, 1.02324
Dipole moment mu (Debye): 3.5945
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2788
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1175.6675
Zero-point vibrational energy (Hartree): 0.162485
Internal energy at 0 K (Hartree): -365.079893
Internal energy at 298.15 K (Hartree): -365.070091
Enthalpy at 298.15 K (Hartree): -365.069147
Free energy at 298.15 K (Hartree): -365.117626
Heat capacity at 298.15 K (cal/mol K): 34.426
Atomization energy at 0 K (kcal/mol): -1787.0314253621
Atomization energy at 298.15 K (kcal/mol): -1797.766849334
Atomization enthalpy at 298.15 K (kcal/mol): -1808.436384861
Atomization free energy at 298.15 K (kcal/mol): -1663.587854882