Molecule SMILES: NC12CC(O)C1OC2=O
Rotational constants A, B, C (GHz): 2.55961, 1.59688, 1.22469
Dipole moment mu (Debye): 2.6445
Isotropic polarizability alpha (Bohr^3): 64.22
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1023.6204
Zero-point vibrational energy (Hartree): 0.124519
Internal energy at 0 K (Hartree): -475.020598
Internal energy at 298.15 K (Hartree): -475.012526
Enthalpy at 298.15 K (Hartree): -475.011582
Free energy at 298.15 K (Hartree): -475.053187
Heat capacity at 298.15 K (cal/mol K): 30.662
Atomization energy at 0 K (kcal/mol): -1573.3087625611
Atomization energy at 298.15 K (kcal/mol): -1582.463491362
Atomization enthalpy at 298.15 K (kcal/mol): -1591.353411365
Atomization free energy at 298.15 K (kcal/mol): -1463.74004358