Molecule SMILES: CCN1C(C)COC1=O
Rotational constants A, B, C (GHz): 2.08823, 1.68661, 1.0683
Dipole moment mu (Debye): 4.9023
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1182.1693
Zero-point vibrational energy (Hartree): 0.171269
Internal energy at 0 K (Hartree): -440.346412
Internal energy at 298.15 K (Hartree): -440.336996
Enthalpy at 298.15 K (Hartree): -440.336051
Free energy at 298.15 K (Hartree): -440.381586
Heat capacity at 298.15 K (cal/mol K): 33.703
Atomization energy at 0 K (kcal/mol): -1913.750592822
Atomization energy at 298.15 K (kcal/mol): -1925.6167880121
Atomization enthalpy at 298.15 K (kcal/mol): -1936.878064526
Atomization free energy at 298.15 K (kcal/mol): -1779.3180847341