Molecule SMILES: COc1c(non1)CO
Rotational constants A, B, C (GHz): 2.19243, 1.52266, 0.95896
Dipole moment mu (Debye): 2.0465
Isotropic polarizability alpha (Bohr^3): 64.08
HOMO energy (Hartree): -0.2673
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1186.9706
Zero-point vibrational energy (Hartree): 0.111751
Internal energy at 0 K (Hartree): -491.024456
Internal energy at 298.15 K (Hartree): -491.01585
Enthalpy at 298.15 K (Hartree): -491.014906
Free energy at 298.15 K (Hartree): -491.058663
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1427.125520939
Atomization energy at 298.15 K (kcal/mol): -1435.055979681
Atomization enthalpy at 298.15 K (kcal/mol): -1443.352903679
Atomization free energy at 298.15 K (kcal/mol): -1324.949485487