Molecule SMILES: C1C(=O)C(=O)C(=O)CN1
Rotational constants A, B, C (GHz): 2.25922, 1.80385, 1.05757
Dipole moment mu (Debye): 4.338
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.1201
HOMO-LUMO gap (Hartree): 0.1257
Electronic spatial extent r2 (Bohr^2): 1053.6594
Zero-point vibrational energy (Hartree): 0.100416
Internal energy at 0 K (Hartree): -473.838698
Internal energy at 298.15 K (Hartree): -473.830701
Enthalpy at 298.15 K (Hartree): -473.829757
Free energy at 298.15 K (Hartree): -473.87242
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1459.5074953751
Atomization energy at 298.15 K (kcal/mol): -1466.932181863
Atomization enthalpy at 298.15 K (kcal/mol): -1474.636109856
Atomization free energy at 298.15 K (kcal/mol): -1364.020705863