Molecule SMILES: COC12CC1(C)COC2
Rotational constants A, B, C (GHz): 2.41345, 1.55292, 1.14636
Dipole moment mu (Debye): 1.3287
Isotropic polarizability alpha (Bohr^3): 78.76
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1156.3954
Zero-point vibrational energy (Hartree): 0.18182
Internal energy at 0 K (Hartree): -424.209693
Internal energy at 298.15 K (Hartree): -424.200526
Enthalpy at 298.15 K (Hartree): -424.199581
Free energy at 298.15 K (Hartree): -424.243268
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1976.5623611951
Atomization energy at 298.15 K (kcal/mol): -1989.4739863791
Atomization enthalpy at 298.15 K (kcal/mol): -2001.328258898
Atomization free energy at 298.15 K (kcal/mol): -1834.749092249