Molecule SMILES: C1CC1OCCC(=O)N
Rotational constants A, B, C (GHz): 5.56973, 0.59427, 0.56641
Dipole moment mu (Debye): 2.5872
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1955.5988
Zero-point vibrational energy (Hartree): 0.168934
Internal energy at 0 K (Hartree): -440.295329
Internal energy at 298.15 K (Hartree): -440.284975
Enthalpy at 298.15 K (Hartree): -440.284031
Free energy at 298.15 K (Hartree): -440.332908
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -1881.695550575
Atomization energy at 298.15 K (kcal/mol): -1892.973142323
Atomization enthalpy at 298.15 K (kcal/mol): -1904.235046346
Atomization free energy at 298.15 K (kcal/mol): -1748.772201632