Molecule SMILES: CC1(CC(N)=O)CO1
Rotational constants A, B, C (GHz): 3.71832, 1.44805, 1.28724
Dipole moment mu (Debye): 3.0977
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 992.1864
Zero-point vibrational energy (Hartree): 0.140893
Internal energy at 0 K (Hartree): -401.021833
Internal energy at 298.15 K (Hartree): -401.013239
Enthalpy at 298.15 K (Hartree): -401.012295
Free energy at 298.15 K (Hartree): -401.055464
Heat capacity at 298.15 K (cal/mol K): 31.408
Atomization energy at 0 K (kcal/mol): -1614.265019973
Atomization energy at 298.15 K (kcal/mol): -1623.98074182
Atomization enthalpy at 298.15 K (kcal/mol): -1633.464285337
Atomization free energy at 298.15 K (kcal/mol): -1501.362345675