Molecule SMILES: CC1=CCOC(=O)N1
Rotational constants A, B, C (GHz): 3.54239, 1.92032, 1.28332
Dipole moment mu (Debye): 4.6679
Isotropic polarizability alpha (Bohr^3): 64.24
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 916.0417
Zero-point vibrational energy (Hartree): 0.119912
Internal energy at 0 K (Hartree): -399.858699
Internal energy at 298.15 K (Hartree): -399.851333
Enthalpy at 298.15 K (Hartree): -399.850389
Free energy at 298.15 K (Hartree): -399.890443
Heat capacity at 298.15 K (cal/mol K): 27.051
Atomization energy at 0 K (kcal/mol): -1512.2395866811
Atomization energy at 298.15 K (kcal/mol): -1520.948784092
Atomization enthalpy at 298.15 K (kcal/mol): -1529.246335599
Atomization free energy at 298.15 K (kcal/mol): -1411.523764672