Molecule SMILES: COCC1OC(=O)C1N
Rotational constants A, B, C (GHz): 3.18405, 0.93068, 0.79585
Dipole moment mu (Debye): 3.6976
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2511
Electronic spatial extent r2 (Bohr^2): 1455.262
Zero-point vibrational energy (Hartree): 0.146566
Internal energy at 0 K (Hartree): -476.222755
Internal energy at 298.15 K (Hartree): -476.213134
Enthalpy at 298.15 K (Hartree): -476.212189
Free energy at 298.15 K (Hartree): -476.258178
Heat capacity at 298.15 K (cal/mol K): 33.376
Atomization energy at 0 K (kcal/mol): -1699.8214795601
Atomization energy at 298.15 K (kcal/mol): -1709.781302408
Atomization enthalpy at 298.15 K (kcal/mol): -1719.856586912
Atomization free energy at 298.15 K (kcal/mol): -1578.660159313