Molecule SMILES: C(C=O)N(CC=O)C=O
Rotational constants A, B, C (GHz): 1.67495, 1.20693, 0.75616
Dipole moment mu (Debye): 2.2969
Isotropic polarizability alpha (Bohr^3): 68.42
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1432.9057
Zero-point vibrational energy (Hartree): 0.120266
Internal energy at 0 K (Hartree): -475.049376
Internal energy at 298.15 K (Hartree): -475.039596
Enthalpy at 298.15 K (Hartree): -475.038652
Free energy at 298.15 K (Hartree): -475.086288
Heat capacity at 298.15 K (cal/mol K): 32.254
Atomization energy at 0 K (kcal/mol): -1591.367216563
Atomization energy at 298.15 K (kcal/mol): -1599.4501599921
Atomization enthalpy at 298.15 K (kcal/mol): -1608.340079995
Atomization free energy at 298.15 K (kcal/mol): -1484.511218989