Molecule SMILES: CC(=O)NC1C2CC1O2
Rotational constants A, B, C (GHz): 4.38934, 0.91466, 0.82871
Dipole moment mu (Debye): 4.4685
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1401.1516
Zero-point vibrational energy (Hartree): 0.146484
Internal energy at 0 K (Hartree): -439.043057
Internal energy at 298.15 K (Hartree): -439.03429
Enthalpy at 298.15 K (Hartree): -439.033345
Free energy at 298.15 K (Hartree): -439.078659
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1723.735220041
Atomization energy at 298.15 K (kcal/mol): -1734.2315630841
Atomization enthalpy at 298.15 K (kcal/mol): -1744.306847588
Atomization free energy at 298.15 K (kcal/mol): -1602.9422475771