Molecule SMILES: CCN1CC(C)OC1=O
Rotational constants A, B, C (GHz): 2.65177, 1.25441, 0.96235
Dipole moment mu (Debye): 4.7731
Isotropic polarizability alpha (Bohr^3): 76
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.301
Electronic spatial extent r2 (Bohr^2): 1296.385
Zero-point vibrational energy (Hartree): 0.171189
Internal energy at 0 K (Hartree): -440.350935
Internal energy at 298.15 K (Hartree): -440.341544
Enthalpy at 298.15 K (Hartree): -440.340599
Free energy at 298.15 K (Hartree): -440.38598
Heat capacity at 298.15 K (cal/mol K): 33.699
Atomization energy at 0 K (kcal/mol): -1916.588816029
Atomization energy at 298.15 K (kcal/mol): -1928.4706989441
Atomization enthalpy at 298.15 K (kcal/mol): -1939.731975458
Atomization free energy at 298.15 K (kcal/mol): -1782.0753592801