Molecule SMILES: CC1CC11C2C3OC1C23
Rotational constants A, B, C (GHz): 3.42154, 1.38505, 1.31135
Dipole moment mu (Debye): 1.628
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1059.0655
Zero-point vibrational energy (Hartree): 0.159003
Internal energy at 0 K (Hartree): -385.800232
Internal energy at 298.15 K (Hartree): -385.792671
Enthalpy at 298.15 K (Hartree): -385.791727
Free energy at 298.15 K (Hartree): -385.832086
Heat capacity at 298.15 K (cal/mol K): 30.421
Atomization energy at 0 K (kcal/mol): -1856.6403712231
Atomization energy at 298.15 K (kcal/mol): -1868.7832978821
Atomization enthalpy at 298.15 K (kcal/mol): -1879.4522059
Atomization free energy at 298.15 K (kcal/mol): -1727.3741447321