Molecule SMILES: CC1(COC1)OC(=O)N
Rotational constants A, B, C (GHz): 3.23002, 1.09245, 1.08112
Dipole moment mu (Debye): 3.0374
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1203.6347
Zero-point vibrational energy (Hartree): 0.146263
Internal energy at 0 K (Hartree): -476.248098
Internal energy at 298.15 K (Hartree): -476.23885
Enthalpy at 298.15 K (Hartree): -476.237906
Free energy at 298.15 K (Hartree): -476.282313
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -1715.7244401471
Atomization energy at 298.15 K (kcal/mol): -1725.918323852
Atomization enthalpy at 298.15 K (kcal/mol): -1735.994235865
Atomization free energy at 298.15 K (kcal/mol): -1593.805089028