Molecule SMILES: C1CC1C12CC1COC2
Rotational constants A, B, C (GHz): 3.34339, 1.21702, 1.11069
Dipole moment mu (Debye): 1.6206
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0876
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1192.9337
Zero-point vibrational energy (Hartree): 0.184334
Internal energy at 0 K (Hartree): -387.066469
Internal energy at 298.15 K (Hartree): -387.058457
Enthalpy at 298.15 K (Hartree): -387.057513
Free energy at 298.15 K (Hartree): -387.09931
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -2023.363864942
Atomization energy at 298.15 K (kcal/mol): -2037.0008905301
Atomization enthalpy at 298.15 K (kcal/mol): -2048.855790558
Atomization free energy at 298.15 K (kcal/mol): -1881.3460280621