Molecule SMILES: CC(C=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 2.78155, 1.0344, 0.91895
Dipole moment mu (Debye): 3.9508
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0631
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1289.0449
Zero-point vibrational energy (Hartree): 0.120287
Internal energy at 0 K (Hartree): -475.063025
Internal energy at 298.15 K (Hartree): -475.053312
Enthalpy at 298.15 K (Hartree): -475.052368
Free energy at 298.15 K (Hartree): -475.098457
Heat capacity at 298.15 K (cal/mol K): 32.792
Atomization energy at 0 K (kcal/mol): -1599.932086904
Atomization energy at 298.15 K (kcal/mol): -1608.0570734361
Atomization enthalpy at 298.15 K (kcal/mol): -1616.9469934391
Atomization free energy at 298.15 K (kcal/mol): -1492.14737601