Molecule SMILES: CC(O)(C=O)C1(C)CN1
Rotational constants A, B, C (GHz): 2.00867, 1.69007, 1.25694
Dipole moment mu (Debye): 2.102
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1961
Electronic spatial extent r2 (Bohr^2): 1103.2945
Zero-point vibrational energy (Hartree): 0.16751
Internal energy at 0 K (Hartree): -440.267479
Internal energy at 298.15 K (Hartree): -440.257389
Enthalpy at 298.15 K (Hartree): -440.256444
Free energy at 298.15 K (Hartree): -440.301976
Heat capacity at 298.15 K (cal/mol K): 37.578
Atomization energy at 0 K (kcal/mol): -1864.2194249251
Atomization energy at 298.15 K (kcal/mol): -1875.662679049
Atomization enthalpy at 298.15 K (kcal/mol): -1886.923955563
Atomization free energy at 298.15 K (kcal/mol): -1729.362093244