Molecule SMILES: COc1c(non1)C=O
Rotational constants A, B, C (GHz): 2.80873, 1.33487, 0.91006
Dipole moment mu (Debye): 4.8394
Isotropic polarizability alpha (Bohr^3): 63.04
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.092
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 1183.0847
Zero-point vibrational energy (Hartree): 0.087748
Internal energy at 0 K (Hartree): -489.832024
Internal energy at 298.15 K (Hartree): -489.823999
Enthalpy at 298.15 K (Hartree): -489.823055
Free energy at 298.15 K (Hartree): -489.865349
Heat capacity at 298.15 K (cal/mol K): 27.439
Atomization energy at 0 K (kcal/mol): -1306.715328965
Atomization energy at 298.15 K (kcal/mol): -1313.233264948
Atomization enthalpy at 298.15 K (kcal/mol): -1320.344196936
Atomization free energy at 298.15 K (kcal/mol): -1217.356792347