Molecule SMILES: COC1C2CC1(C2)OC
Rotational constants A, B, C (GHz): 2.26715, 1.50062, 1.0894
Dipole moment mu (Debye): 1.4965
Isotropic polarizability alpha (Bohr^3): 79.77
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0939
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1206.0426
Zero-point vibrational energy (Hartree): 0.181444
Internal energy at 0 K (Hartree): -424.157916
Internal energy at 298.15 K (Hartree): -424.148664
Enthalpy at 298.15 K (Hartree): -424.14772
Free energy at 298.15 K (Hartree): -424.192261
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -1944.0718277021
Atomization energy at 298.15 K (kcal/mol): -1956.930114621
Atomization enthalpy at 298.15 K (kcal/mol): -1968.785014649
Atomization free energy at 298.15 K (kcal/mol): -1802.741740686