Molecule SMILES: CCC(=O)c1cocn1
Rotational constants A, B, C (GHz): 4.56362, 0.99462, 0.82483
Dipole moment mu (Debye): 2.2137
Isotropic polarizability alpha (Bohr^3): 71.91
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0471
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1345.9519
Zero-point vibrational energy (Hartree): 0.124127
Internal energy at 0 K (Hartree): -437.941527
Internal energy at 298.15 K (Hartree): -437.933152
Enthalpy at 298.15 K (Hartree): -437.932207
Free energy at 298.15 K (Hartree): -437.975598
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1660.3668511851
Atomization energy at 298.15 K (kcal/mol): -1669.332072268
Atomization enthalpy at 298.15 K (kcal/mol): -1678.221364762
Atomization free energy at 298.15 K (kcal/mol): -1551.984124214