Molecule SMILES: COC12CC3C1OC23C
Rotational constants A, B, C (GHz): 2.68777, 1.45815, 1.37767
Dipole moment mu (Debye): 2.2852
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1068.8092
Zero-point vibrational energy (Hartree): 0.157042
Internal energy at 0 K (Hartree): -422.930954
Internal energy at 298.15 K (Hartree): -422.922355
Enthalpy at 298.15 K (Hartree): -422.921411
Free energy at 298.15 K (Hartree): -422.964149
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1801.9937499581
Atomization energy at 298.15 K (kcal/mol): -1813.484694766
Atomization enthalpy at 298.15 K (kcal/mol): -1824.153602784
Atomization free energy at 298.15 K (kcal/mol): -1673.3129893641