Molecule SMILES: NC(=O)C12CC(=O)C1O2
Rotational constants A, B, C (GHz): 3.87423, 1.17309, 1.00242
Dipole moment mu (Debye): 3.3224
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 1126.414
Zero-point vibrational energy (Hartree): 0.09932
Internal energy at 0 K (Hartree): -473.828073
Internal energy at 298.15 K (Hartree): -473.820009
Enthalpy at 298.15 K (Hartree): -473.819065
Free energy at 298.15 K (Hartree): -473.861085
Heat capacity at 298.15 K (cal/mol K): 29.743
Atomization energy at 0 K (kcal/mol): -1452.8402122501
Atomization energy at 298.15 K (kcal/mol): -1460.2228556351
Atomization enthalpy at 298.15 K (kcal/mol): -1467.9267836281
Atomization free energy at 298.15 K (kcal/mol): -1356.907891348