Molecule SMILES: CC(O)C1N(C)C1(C)C
Rotational constants A, B, C (GHz): 2.11924, 1.23916, 1.01785
Dipole moment mu (Debye): 0.3626
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1358.489
Zero-point vibrational energy (Hartree): 0.213622
Internal energy at 0 K (Hartree): -405.523056
Internal energy at 298.15 K (Hartree): -405.511604
Enthalpy at 298.15 K (Hartree): -405.51066
Free energy at 298.15 K (Hartree): -405.559241
Heat capacity at 298.15 K (cal/mol K): 42.048
Atomization energy at 0 K (kcal/mol): -2160.586905553
Atomization energy at 298.15 K (kcal/mol): -2174.730330904
Atomization enthalpy at 298.15 K (kcal/mol): -2188.364218947
Atomization free energy at 298.15 K (kcal/mol): -2000.302909192