Molecule SMILES: COC12CC3C1C2C3O
Rotational constants A, B, C (GHz): 3.80704, 1.17299, 1.0881
Dipole moment mu (Debye): 1.0757
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1170.8474
Zero-point vibrational energy (Hartree): 0.158613
Internal energy at 0 K (Hartree): -422.954231
Internal energy at 298.15 K (Hartree): -422.94597
Enthalpy at 298.15 K (Hartree): -422.945025
Free energy at 298.15 K (Hartree): -422.986934
Heat capacity at 298.15 K (cal/mol K): 32.104
Atomization energy at 0 K (kcal/mol): -1816.6002769511
Atomization energy at 298.15 K (kcal/mol): -1828.3033198011
Atomization enthalpy at 298.15 K (kcal/mol): -1838.97160031
Atomization free energy at 298.15 K (kcal/mol): -1687.6107819291