Molecule SMILES: CCC(O)C1(CC)CN1
Rotational constants A, B, C (GHz): 2.60884, 1.05665, 0.84002
Dipole moment mu (Debye): 1.7687
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1495.3031
Zero-point vibrational energy (Hartree): 0.216103
Internal energy at 0 K (Hartree): -405.527661
Internal energy at 298.15 K (Hartree): -405.516827
Enthalpy at 298.15 K (Hartree): -405.515882
Free energy at 298.15 K (Hartree): -405.563482
Heat capacity at 298.15 K (cal/mol K): 40.2
Atomization energy at 0 K (kcal/mol): -2163.4765844981
Atomization energy at 298.15 K (kcal/mol): -2178.007810411
Atomization enthalpy at 298.15 K (kcal/mol): -2191.641070945
Atomization free energy at 298.15 K (kcal/mol): -2002.964174861