Molecule SMILES: C(C=O)NC(C=O)C=O
Rotational constants A, B, C (GHz): 2.64396, 0.8019, 0.64294
Dipole moment mu (Debye): 1.1822
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1632.6167
Zero-point vibrational energy (Hartree): 0.119679
Internal energy at 0 K (Hartree): -475.023821
Internal energy at 298.15 K (Hartree): -475.013932
Enthalpy at 298.15 K (Hartree): -475.012988
Free energy at 298.15 K (Hartree): -475.060709
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1575.331224068
Atomization energy at 298.15 K (kcal/mol): -1583.3457690161
Atomization enthalpy at 298.15 K (kcal/mol): -1592.235689019
Atomization free energy at 298.15 K (kcal/mol): -1468.460166278