Molecule SMILES: CN(CC=O)C(=O)C=O
Rotational constants A, B, C (GHz): 3.32361, 0.92567, 0.78088
Dipole moment mu (Debye): 1.8082
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1401.855
Zero-point vibrational energy (Hartree): 0.12056
Internal energy at 0 K (Hartree): -475.050268
Internal energy at 298.15 K (Hartree): -475.040264
Enthalpy at 298.15 K (Hartree): -475.03932
Free energy at 298.15 K (Hartree): -475.087331
Heat capacity at 298.15 K (cal/mol K): 32.851
Atomization energy at 0 K (kcal/mol): -1591.9269545911
Atomization energy at 298.15 K (kcal/mol): -1599.869336004
Atomization enthalpy at 298.15 K (kcal/mol): -1608.759256007
Atomization free energy at 298.15 K (kcal/mol): -1485.165710876