Molecule SMILES: OCC(O)C1NC1C=O
Rotational constants A, B, C (GHz): 3.24185, 0.86178, 0.74995
Dipole moment mu (Debye): 3.7867
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1492.7897
Zero-point vibrational energy (Hartree): 0.145852
Internal energy at 0 K (Hartree): -476.188368
Internal energy at 298.15 K (Hartree): -476.178765
Enthalpy at 298.15 K (Hartree): -476.177821
Free energy at 298.15 K (Hartree): -476.223983
Heat capacity at 298.15 K (cal/mol K): 34.289
Atomization energy at 0 K (kcal/mol): -1678.2433275771
Atomization energy at 298.15 K (kcal/mol): -1688.214445587
Atomization enthalpy at 298.15 K (kcal/mol): -1698.2903576
Atomization free energy at 298.15 K (kcal/mol): -1557.202489058