Molecule SMILES: COC12CC3(C)CC1C23
Rotational constants A, B, C (GHz): 3.80129, 1.19397, 1.10897
Dipole moment mu (Debye): 0.888
Isotropic polarizability alpha (Bohr^3): 82.96
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1205.9472
Zero-point vibrational energy (Hartree): 0.181649
Internal energy at 0 K (Hartree): -387.033893
Internal energy at 298.15 K (Hartree): -387.025228
Enthalpy at 298.15 K (Hartree): -387.024284
Free energy at 298.15 K (Hartree): -387.066836
Heat capacity at 298.15 K (cal/mol K): 33.868
Atomization energy at 0 K (kcal/mol): -2002.922131758
Atomization energy at 298.15 K (kcal/mol): -2016.1493939691
Atomization enthalpy at 298.15 K (kcal/mol): -2028.004293997
Atomization free energy at 298.15 K (kcal/mol): -1860.968300796