Molecule SMILES: CC1OCOC(=O)C1N
Rotational constants A, B, C (GHz): 2.46279, 1.58753, 1.13033
Dipole moment mu (Debye): 2.7691
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1098.1962
Zero-point vibrational energy (Hartree): 0.148584
Internal energy at 0 K (Hartree): -476.252108
Internal energy at 298.15 K (Hartree): -476.243453
Enthalpy at 298.15 K (Hartree): -476.242509
Free energy at 298.15 K (Hartree): -476.285476
Heat capacity at 298.15 K (cal/mol K): 32.127
Atomization energy at 0 K (kcal/mol): -1718.2407512371
Atomization energy at 298.15 K (kcal/mol): -1728.806747779
Atomization enthalpy at 298.15 K (kcal/mol): -1738.882659792
Atomization free energy at 298.15 K (kcal/mol): -1595.7898999951