Molecule SMILES: C1C2(COC2)C(=O)N1
Rotational constants A, B, C (GHz): 3.70878, 1.79484, 1.48229
Dipole moment mu (Debye): 4.0841
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 856.6418
Zero-point vibrational energy (Hartree): 0.119519
Internal energy at 0 K (Hartree): -399.790369
Internal energy at 298.15 K (Hartree): -399.783098
Enthalpy at 298.15 K (Hartree): -399.782154
Free energy at 298.15 K (Hartree): -399.822482
Heat capacity at 298.15 K (cal/mol K): 25.872
Atomization energy at 0 K (kcal/mol): -1469.361896711
Atomization energy at 298.15 K (kcal/mol): -1478.130707477
Atomization enthalpy at 298.15 K (kcal/mol): -1486.428258984
Atomization free energy at 298.15 K (kcal/mol): -1368.877625523