Molecule SMILES: CC1CC23CC(C2)OC13
Rotational constants A, B, C (GHz): 3.04871, 1.5716, 1.40403
Dipole moment mu (Debye): 1.5389
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1031.2962
Zero-point vibrational energy (Hartree): 0.184523
Internal energy at 0 K (Hartree): -387.026512
Internal energy at 298.15 K (Hartree): -387.019075
Enthalpy at 298.15 K (Hartree): -387.018131
Free energy at 298.15 K (Hartree): -387.057918
Heat capacity at 298.15 K (cal/mol K): 31.072
Atomization energy at 0 K (kcal/mol): -1998.2904878291
Atomization energy at 298.15 K (kcal/mol): -2012.2883310921
Atomization enthalpy at 298.15 K (kcal/mol): -2024.14323112
Atomization free energy at 298.15 K (kcal/mol): -1855.372175534