Molecule SMILES: Cc1cc(=O)oc(n1)O
Rotational constants A, B, C (GHz): 2.08355, 1.84333, 0.98397
Dipole moment mu (Debye): 1.6319
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 1120.4981
Zero-point vibrational energy (Hartree): 0.1008
Internal energy at 0 K (Hartree): -473.907921
Internal energy at 298.15 K (Hartree): -473.900173
Enthalpy at 298.15 K (Hartree): -473.899229
Free energy at 298.15 K (Hartree): -473.940342
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1502.9455508821
Atomization energy at 298.15 K (kcal/mol): -1510.5264871111
Atomization enthalpy at 298.15 K (kcal/mol): -1518.230415104
Atomization free energy at 298.15 K (kcal/mol): -1406.642372161