Molecule SMILES: CN(C=O)C(=O)CCO
Rotational constants A, B, C (GHz): 4.29569, 0.76143, 0.65468
Dipole moment mu (Debye): 3.1442
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1637.6027
Zero-point vibrational energy (Hartree): 0.145357
Internal energy at 0 K (Hartree): -476.269483
Internal energy at 298.15 K (Hartree): -476.259221
Enthalpy at 298.15 K (Hartree): -476.258277
Free energy at 298.15 K (Hartree): -476.305715
Heat capacity at 298.15 K (cal/mol K): 35.001
Atomization energy at 0 K (kcal/mol): -1729.143720112
Atomization energy at 298.15 K (kcal/mol): -1738.701309691
Atomization enthalpy at 298.15 K (kcal/mol): -1748.777221704
Atomization free energy at 298.15 K (kcal/mol): -1608.4900546461