Molecule SMILES: CCC1(CNC=O)CO1
Rotational constants A, B, C (GHz): 3.08086, 0.90698, 0.80425
Dipole moment mu (Debye): 2.7017
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 1487.6048
Zero-point vibrational energy (Hartree): 0.16962
Internal energy at 0 K (Hartree): -440.296232
Internal energy at 298.15 K (Hartree): -440.28635
Enthalpy at 298.15 K (Hartree): -440.285406
Free energy at 298.15 K (Hartree): -440.332231
Heat capacity at 298.15 K (cal/mol K): 35.243
Atomization energy at 0 K (kcal/mol): -1882.262191202
Atomization energy at 298.15 K (kcal/mol): -1893.8359671981
Atomization enthalpy at 298.15 K (kcal/mol): -1905.0978712211
Atomization free energy at 298.15 K (kcal/mol): -1748.347378039