Molecule SMILES: C(C=O)N(C=O)C=O
Rotational constants A, B, C (GHz): 3.91586, 1.20896, 0.98811
Dipole moment mu (Debye): 3.4715
Isotropic polarizability alpha (Bohr^3): 57.57
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0691
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 1098.2549
Zero-point vibrational energy (Hartree): 0.092075
Internal energy at 0 K (Hartree): -435.770619
Internal energy at 298.15 K (Hartree): -435.762145
Enthalpy at 298.15 K (Hartree): -435.7612
Free energy at 298.15 K (Hartree): -435.805311
Heat capacity at 298.15 K (cal/mol K): 27.376
Atomization energy at 0 K (kcal/mol): -1320.635361112
Atomization energy at 298.15 K (kcal/mol): -1326.871545554
Atomization enthalpy at 298.15 K (kcal/mol): -1333.982477542
Atomization free energy at 298.15 K (kcal/mol): -1234.884373735