Molecule SMILES: CC1COC(C1)C1CN1
Rotational constants A, B, C (GHz): 3.9987, 0.93518, 0.81825
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 82.81
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1472.4772
Zero-point vibrational energy (Hartree): 0.195441
Internal energy at 0 K (Hartree): -404.330093
Internal energy at 298.15 K (Hartree): -404.321039
Enthalpy at 298.15 K (Hartree): -404.320095
Free energy at 298.15 K (Hartree): -404.36479
Heat capacity at 298.15 K (cal/mol K): 33.891
Atomization energy at 0 K (kcal/mol): -2039.8435063
Atomization energy at 298.15 K (kcal/mol): -2053.714592745
Atomization enthalpy at 298.15 K (kcal/mol): -2066.162488778
Atomization free energy at 298.15 K (kcal/mol): -1891.9967383191