Molecule SMILES: CC(O)C1NC1C1CO1
Rotational constants A, B, C (GHz): 2.70722, 1.14005, 0.89559
Dipole moment mu (Debye): 2.8209
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1334.5371
Zero-point vibrational energy (Hartree): 0.169521
Internal energy at 0 K (Hartree): -440.226944
Internal energy at 298.15 K (Hartree): -440.217391
Enthalpy at 298.15 K (Hartree): -440.216446
Free energy at 298.15 K (Hartree): -440.261816
Heat capacity at 298.15 K (cal/mol K): 35.104
Atomization energy at 0 K (kcal/mol): -1838.78334761
Atomization energy at 298.15 K (kcal/mol): -1850.563574067
Atomization enthalpy at 298.15 K (kcal/mol): -1861.824850581
Atomization free energy at 298.15 K (kcal/mol): -1704.161331804