Molecule SMILES: C1CC(=O)N(C1=O)C=O
Rotational constants A, B, C (GHz): 2.32203, 1.79851, 1.02629
Dipole moment mu (Debye): 4.3962
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1069.2001
Zero-point vibrational energy (Hartree): 0.100623
Internal energy at 0 K (Hartree): -473.919403
Internal energy at 298.15 K (Hartree): -473.911413
Enthalpy at 298.15 K (Hartree): -473.910469
Free energy at 298.15 K (Hartree): -473.953147
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1510.15060922
Atomization energy at 298.15 K (kcal/mol): -1517.579688271
Atomization enthalpy at 298.15 K (kcal/mol): -1525.283616264
Atomization free energy at 298.15 K (kcal/mol): -1414.677624906