Molecule SMILES: NC(=O)C1OCCC1=O
Rotational constants A, B, C (GHz): 2.39523, 1.67352, 1.13009
Dipole moment mu (Debye): 2.2337
Isotropic polarizability alpha (Bohr^3): 65.52
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0442
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1060.448
Zero-point vibrational energy (Hartree): 0.124484
Internal energy at 0 K (Hartree): -475.075819
Internal energy at 298.15 K (Hartree): -475.06763
Enthalpy at 298.15 K (Hartree): -475.066686
Free energy at 298.15 K (Hartree): -475.109051
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1607.9604370501
Atomization energy at 298.15 K (kcal/mol): -1617.041747298
Atomization enthalpy at 298.15 K (kcal/mol): -1625.931667301
Atomization free energy at 298.15 K (kcal/mol): -1498.795206356