Molecule SMILES: COC12C3CC1C(C)C23
Rotational constants A, B, C (GHz): 2.60547, 1.48267, 1.21103
Dipole moment mu (Debye): 1.0348
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0944
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1144.8865
Zero-point vibrational energy (Hartree): 0.182328
Internal energy at 0 K (Hartree): -387.028559
Internal energy at 298.15 K (Hartree): -387.020009
Enthalpy at 298.15 K (Hartree): -387.019064
Free energy at 298.15 K (Hartree): -387.061559
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1999.574998752
Atomization energy at 298.15 K (kcal/mol): -2012.874424498
Atomization enthalpy at 298.15 K (kcal/mol): -2024.728697017
Atomization free energy at 298.15 K (kcal/mol): -1857.6569358031