Molecule SMILES: OC1CCOC(=O)NC1
Rotational constants A, B, C (GHz): 3.30728, 1.19591, 0.93139
Dipole moment mu (Debye): 4.3326
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1218.0788
Zero-point vibrational energy (Hartree): 0.149488
Internal energy at 0 K (Hartree): -476.262149
Internal energy at 298.15 K (Hartree): -476.253799
Enthalpy at 298.15 K (Hartree): -476.252855
Free energy at 298.15 K (Hartree): -476.295247
Heat capacity at 298.15 K (cal/mol K): 31.595
Atomization energy at 0 K (kcal/mol): -1724.5415691061
Atomization energy at 298.15 K (kcal/mol): -1735.2989558931
Atomization enthalpy at 298.15 K (kcal/mol): -1745.3748679061
Atomization free energy at 298.15 K (kcal/mol): -1601.9212904341