Molecule SMILES: CCOC(C=O)C1CN1
Rotational constants A, B, C (GHz): 1.79964, 1.28936, 0.83151
Dipole moment mu (Debye): 2.8713
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1428.9795
Zero-point vibrational energy (Hartree): 0.168664
Internal energy at 0 K (Hartree): -440.254366
Internal energy at 298.15 K (Hartree): -440.244294
Enthalpy at 298.15 K (Hartree): -440.243349
Free energy at 298.15 K (Hartree): -440.290595
Heat capacity at 298.15 K (cal/mol K): 35.084
Atomization energy at 0 K (kcal/mol): -1855.9908994081
Atomization energy at 298.15 K (kcal/mol): -1867.4454486941
Atomization enthalpy at 298.15 K (kcal/mol): -1878.706725208
Atomization free energy at 298.15 K (kcal/mol): -1722.220413315