Molecule SMILES: NC(=O)C1C2CC(O)C12
Rotational constants A, B, C (GHz): 2.43219, 1.56381, 1.25858
Dipole moment mu (Debye): 2.7444
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1050.8802
Zero-point vibrational energy (Hartree): 0.14845
Internal energy at 0 K (Hartree): -439.083304
Internal energy at 298.15 K (Hartree): -439.075014
Enthalpy at 298.15 K (Hartree): -439.07407
Free energy at 298.15 K (Hartree): -439.116416
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1748.990574764
Atomization energy at 298.15 K (kcal/mol): -1759.7862396001
Atomization enthalpy at 298.15 K (kcal/mol): -1769.862151613
Atomization free energy at 298.15 K (kcal/mol): -1626.6351048901