Molecule SMILES: Cc1coc(=O)c(n1)O
Rotational constants A, B, C (GHz): 3.21093, 1.4522, 1.00618
Dipole moment mu (Debye): 2.4392
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0679
HOMO-LUMO gap (Hartree): 0.1695
Electronic spatial extent r2 (Bohr^2): 1105.1676
Zero-point vibrational energy (Hartree): 0.101265
Internal energy at 0 K (Hartree): -473.887114
Internal energy at 298.15 K (Hartree): -473.879569
Enthalpy at 298.15 K (Hartree): -473.878625
Free energy at 298.15 K (Hartree): -473.919151
Heat capacity at 298.15 K (cal/mol K): 28.355
Atomization energy at 0 K (kcal/mol): -1489.8889711191
Atomization energy at 298.15 K (kcal/mol): -1497.597291675
Atomization enthalpy at 298.15 K (kcal/mol): -1505.301219668
Atomization free energy at 298.15 K (kcal/mol): -1393.344828942