Molecule SMILES: CC12CCC(C1)COC2
Rotational constants A, B, C (GHz): 2.44077, 1.73166, 1.44058
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 83.93
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1052.7475
Zero-point vibrational energy (Hartree): 0.209189
Internal energy at 0 K (Hartree): -388.320217
Internal energy at 298.15 K (Hartree): -388.312345
Enthalpy at 298.15 K (Hartree): -388.3114
Free energy at 298.15 K (Hartree): -388.35187
Heat capacity at 298.15 K (cal/mol K): 32.821
Atomization energy at 0 K (kcal/mol): -2182.2503987601
Atomization energy at 298.15 K (kcal/mol): -2197.7523810961
Atomization enthalpy at 298.15 K (kcal/mol): -2210.792645625
Atomization free energy at 298.15 K (kcal/mol): -2026.1161194161