Molecule SMILES: Cn1cc(oc1=O)O
Rotational constants A, B, C (GHz): 4.09452, 1.80732, 1.26391
Dipole moment mu (Debye): 3.0274
Isotropic polarizability alpha (Bohr^3): 56.36
HOMO energy (Hartree): -0.1975
LUMO energy (Hartree): 0.0474
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 889.6083
Zero-point vibrational energy (Hartree): 0.094933
Internal energy at 0 K (Hartree): -435.785975
Internal energy at 298.15 K (Hartree): -435.778304
Enthalpy at 298.15 K (Hartree): -435.777359
Free energy at 298.15 K (Hartree): -435.818106
Heat capacity at 298.15 K (cal/mol K): 26.892
Atomization energy at 0 K (kcal/mol): -1330.271389316
Atomization energy at 298.15 K (kcal/mol): -1337.011463485
Atomization enthalpy at 298.15 K (kcal/mol): -1344.122395473
Atomization free energy at 298.15 K (kcal/mol): -1242.91335139