Molecule SMILES: CC1OC(C)C2CCC12
Rotational constants A, B, C (GHz): 2.23549, 1.68425, 1.15858
Dipole moment mu (Debye): 1.219
Isotropic polarizability alpha (Bohr^3): 85.06
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1176.0374
Zero-point vibrational energy (Hartree): 0.206739
Internal energy at 0 K (Hartree): -388.300775
Internal energy at 298.15 K (Hartree): -388.291861
Enthalpy at 298.15 K (Hartree): -388.290917
Free energy at 298.15 K (Hartree): -388.334719
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -2170.050368782
Atomization energy at 298.15 K (kcal/mol): -2184.89848674
Atomization enthalpy at 298.15 K (kcal/mol): -2197.939378778
Atomization free energy at 298.15 K (kcal/mol): -2015.353712557