Molecule SMILES: Cc1c(oc(=O)n1C)C
Rotational constants A, B, C (GHz): 2.33246, 1.66408, 0.98921
Dipole moment mu (Debye): 5.0282
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2337
Electronic spatial extent r2 (Bohr^2): 1190.2614
Zero-point vibrational energy (Hartree): 0.146462
Internal energy at 0 K (Hartree): -439.160548
Internal energy at 298.15 K (Hartree): -439.151056
Enthalpy at 298.15 K (Hartree): -439.150112
Free energy at 298.15 K (Hartree): -439.194791
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1797.46187996
Atomization energy at 298.15 K (kcal/mol): -1807.503278978
Atomization enthalpy at 298.15 K (kcal/mol): -1817.579190991
Atomization free energy at 298.15 K (kcal/mol): -1675.816122765