Molecule SMILES: CC(C=O)C1(CO)CN1
Rotational constants A, B, C (GHz): 2.65217, 1.19955, 0.9381
Dipole moment mu (Debye): 2.4162
Isotropic polarizability alpha (Bohr^3): 75.06
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1279.3096
Zero-point vibrational energy (Hartree): 0.169133
Internal energy at 0 K (Hartree): -440.258677
Internal energy at 298.15 K (Hartree): -440.248858
Enthalpy at 298.15 K (Hartree): -440.247914
Free energy at 298.15 K (Hartree): -440.293987
Heat capacity at 298.15 K (cal/mol K): 35.831
Atomization energy at 0 K (kcal/mol): -1858.6960907071
Atomization energy at 298.15 K (kcal/mol): -1870.30939977
Atomization enthalpy at 298.15 K (kcal/mol): -1881.571303793
Atomization free energy at 298.15 K (kcal/mol): -1724.348923843