Molecule SMILES: CN(C=O)C(=O)CO
Rotational constants A, B, C (GHz): 4.77866, 1.23173, 0.99149
Dipole moment mu (Debye): 2.1962
Isotropic polarizability alpha (Bohr^3): 60.09
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1103.8107
Zero-point vibrational energy (Hartree): 0.11719
Internal energy at 0 K (Hartree): -436.983263
Internal energy at 298.15 K (Hartree): -436.974626
Enthalpy at 298.15 K (Hartree): -436.973682
Free energy at 298.15 K (Hartree): -437.016875
Heat capacity at 298.15 K (cal/mol K): 29.652
Atomization energy at 0 K (kcal/mol): -1453.7287649941
Atomization energy at 298.15 K (kcal/mol): -1461.639770957
Atomization enthalpy at 298.15 K (kcal/mol): -1469.937322464
Atomization free energy at 298.15 K (kcal/mol): -1353.929106125