Molecule SMILES: Cc1cc(=O)ocn1
Rotational constants A, B, C (GHz): 4.13764, 1.8686, 1.29754
Dipole moment mu (Debye): 3.0838
Isotropic polarizability alpha (Bohr^3): 63.2
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.1981
Electronic spatial extent r2 (Bohr^2): 877.772
Zero-point vibrational energy (Hartree): 0.096151
Internal energy at 0 K (Hartree): -398.668817
Internal energy at 298.15 K (Hartree): -398.662088
Enthalpy at 298.15 K (Hartree): -398.661144
Free energy at 298.15 K (Hartree): -398.699857
Heat capacity at 298.15 K (cal/mol K): 24.578
Atomization energy at 0 K (kcal/mol): -1393.4295426571
Atomization energy at 298.15 K (kcal/mol): -1400.761357813
Atomization enthalpy at 298.15 K (kcal/mol): -1407.87291731
Atomization free energy at 298.15 K (kcal/mol): -1305.642916084