Molecule SMILES: COC1CN(C)C(=O)C1
Rotational constants A, B, C (GHz): 2.97707, 1.14304, 0.94123
Dipole moment mu (Debye): 3.6398
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1316.2694
Zero-point vibrational energy (Hartree): 0.170736
Internal energy at 0 K (Hartree): -440.323773
Internal energy at 298.15 K (Hartree): -440.314284
Enthalpy at 298.15 K (Hartree): -440.31334
Free energy at 298.15 K (Hartree): -440.358622
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -1899.5444165711
Atomization energy at 298.15 K (kcal/mol): -1911.364803604
Atomization enthalpy at 298.15 K (kcal/mol): -1922.626707627
Atomization free energy at 298.15 K (kcal/mol): -1764.907968058