Molecule SMILES: COC1OC2CC1(C)C2
Rotational constants A, B, C (GHz): 2.61361, 1.55374, 1.1989
Dipole moment mu (Debye): 0.862
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0947
HOMO-LUMO gap (Hartree): 0.3404
Electronic spatial extent r2 (Bohr^2): 1127.2765
Zero-point vibrational energy (Hartree): 0.182523
Internal energy at 0 K (Hartree): -424.209404
Internal energy at 298.15 K (Hartree): -424.200782
Enthalpy at 298.15 K (Hartree): -424.199838
Free energy at 298.15 K (Hartree): -424.242377
Heat capacity at 298.15 K (cal/mol K): 33.411
Atomization energy at 0 K (kcal/mol): -1976.3810110941
Atomization energy at 298.15 K (kcal/mol): -1989.634628683
Atomization enthalpy at 298.15 K (kcal/mol): -2001.489528711
Atomization free energy at 298.15 K (kcal/mol): -1834.18998173