Molecule SMILES: COc1cnc(=O)oc1
Rotational constants A, B, C (GHz): 5.08642, 1.06298, 0.8842
Dipole moment mu (Debye): 6.4738
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): -0.0781
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1228.1317
Zero-point vibrational energy (Hartree): 0.100705
Internal energy at 0 K (Hartree): -473.853802
Internal energy at 298.15 K (Hartree): -473.846087
Enthalpy at 298.15 K (Hartree): -473.845143
Free energy at 298.15 K (Hartree): -473.886645
Heat capacity at 298.15 K (cal/mol K): 27.91
Atomization energy at 0 K (kcal/mol): -1468.9853913111
Atomization energy at 298.15 K (kcal/mol): -1476.5870353371
Atomization enthalpy at 298.15 K (kcal/mol): -1484.2909633301
Atomization free energy at 298.15 K (kcal/mol): -1372.947021388