Molecule SMILES: C1C2CC3OC4C1C2C34
Rotational constants A, B, C (GHz): 2.64209, 2.35021, 1.92961
Dipole moment mu (Debye): 1.6775
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 828.2245
Zero-point vibrational energy (Hartree): 0.163491
Internal energy at 0 K (Hartree): -385.857233
Internal energy at 298.15 K (Hartree): -385.851455
Enthalpy at 298.15 K (Hartree): -385.850511
Free energy at 298.15 K (Hartree): -385.886933
Heat capacity at 298.15 K (cal/mol K): 25.875
Atomization energy at 0 K (kcal/mol): -1892.4090117321
Atomization energy at 298.15 K (kcal/mol): -1905.670786938
Atomization enthalpy at 298.15 K (kcal/mol): -1916.339694956
Atomization free energy at 298.15 K (kcal/mol): -1761.791130855