Molecule SMILES: CC(C)c1noc(=O)o1
Rotational constants A, B, C (GHz): 3.94611, 1.08891, 0.90551
Dipole moment mu (Debye): 4.5648
Isotropic polarizability alpha (Bohr^3): 66.75
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1266.5649
Zero-point vibrational energy (Hartree): 0.122981
Internal energy at 0 K (Hartree): -475.055128
Internal energy at 298.15 K (Hartree): -475.046655
Enthalpy at 298.15 K (Hartree): -475.04571
Free energy at 298.15 K (Hartree): -475.088807
Heat capacity at 298.15 K (cal/mol K): 30.492
Atomization energy at 0 K (kcal/mol): -1594.9766483311
Atomization energy at 298.15 K (kcal/mol): -1603.879746023
Atomization enthalpy at 298.15 K (kcal/mol): -1612.769038517
Atomization free energy at 298.15 K (kcal/mol): -1486.09191416