Molecule SMILES: CCCOC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.88667, 0.74599, 0.72837
Dipole moment mu (Debye): 1.9282
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1674.876
Zero-point vibrational energy (Hartree): 0.194174
Internal energy at 0 K (Hartree): -404.269372
Internal energy at 298.15 K (Hartree): -404.26021
Enthalpy at 298.15 K (Hartree): -404.259265
Free energy at 298.15 K (Hartree): -404.304372
Heat capacity at 298.15 K (cal/mol K): 34.08
Atomization energy at 0 K (kcal/mol): -2001.740532311
Atomization energy at 298.15 K (kcal/mol): -2015.543847784
Atomization enthalpy at 298.15 K (kcal/mol): -2027.9911163081
Atomization free energy at 298.15 K (kcal/mol): -1854.083899557