Molecule SMILES: CC(=O)NCC1CCO1
Rotational constants A, B, C (GHz): 4.50144, 0.75517, 0.67829
Dipole moment mu (Debye): 3.0149
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1676.042
Zero-point vibrational energy (Hartree): 0.170177
Internal energy at 0 K (Hartree): -440.303739
Internal energy at 298.15 K (Hartree): -440.293759
Enthalpy at 298.15 K (Hartree): -440.292814
Free energy at 298.15 K (Hartree): -440.341519
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1886.9729012651
Atomization energy at 298.15 K (kcal/mol): -1898.485181379
Atomization enthalpy at 298.15 K (kcal/mol): -1909.746457893
Atomization free energy at 298.15 K (kcal/mol): -1754.175681631