Molecule SMILES: CNC(=O)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.62799, 1.14386, 1.01467
Dipole moment mu (Debye): 2.0692
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 1225.5735
Zero-point vibrational energy (Hartree): 0.147175
Internal energy at 0 K (Hartree): -439.047336
Internal energy at 298.15 K (Hartree): -439.038626
Enthalpy at 298.15 K (Hartree): -439.037682
Free energy at 298.15 K (Hartree): -439.081767
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1726.420331052
Atomization energy at 298.15 K (kcal/mol): -1736.952442108
Atomization enthalpy at 298.15 K (kcal/mol): -1747.028354121
Atomization free energy at 298.15 K (kcal/mol): -1604.892545549