Molecule SMILES: CCCOC(C)C#N
Rotational constants A, B, C (GHz): 4.75998, 0.86125, 0.76505
Dipole moment mu (Debye): 4.6172
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1505.8674
Zero-point vibrational energy (Hartree): 0.163082
Internal energy at 0 K (Hartree): -365.073471
Internal energy at 298.15 K (Hartree): -365.063628
Enthalpy at 298.15 K (Hartree): -365.062684
Free energy at 298.15 K (Hartree): -365.109244
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1783.001562564
Atomization energy at 298.15 K (kcal/mol): -1793.711258667
Atomization enthalpy at 298.15 K (kcal/mol): -1804.380794194
Atomization free energy at 298.15 K (kcal/mol): -1658.328074444