Molecule SMILES: CCN1CC(OC)C1=O
Rotational constants A, B, C (GHz): 3.1518, 0.98981, 0.86869
Dipole moment mu (Debye): 2.6874
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1432.9249
Zero-point vibrational energy (Hartree): 0.169623
Internal energy at 0 K (Hartree): -440.29618
Internal energy at 298.15 K (Hartree): -440.286152
Enthalpy at 298.15 K (Hartree): -440.285208
Free energy at 298.15 K (Hartree): -440.332178
Heat capacity at 298.15 K (cal/mol K): 34.762
Atomization energy at 0 K (kcal/mol): -1882.229560734
Atomization energy at 298.15 K (kcal/mol): -1893.7117204161
Atomization enthalpy at 298.15 K (kcal/mol): -1904.973624439
Atomization free energy at 298.15 K (kcal/mol): -1748.314120062