Molecule SMILES: CC1N(CCO)CC1=O
Rotational constants A, B, C (GHz): 3.00706, 0.99836, 0.79357
Dipole moment mu (Debye): 3.7265
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1447.0325
Zero-point vibrational energy (Hartree): 0.168342
Internal energy at 0 K (Hartree): -440.271935
Internal energy at 298.15 K (Hartree): -440.26199
Enthalpy at 298.15 K (Hartree): -440.261046
Free energy at 298.15 K (Hartree): -440.307291
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -1867.015605029
Atomization energy at 298.15 K (kcal/mol): -1878.5498479581
Atomization enthalpy at 298.15 K (kcal/mol): -1889.811751981
Atomization free energy at 298.15 K (kcal/mol): -1732.697303579