Molecule SMILES: COC12CC1COCC2
Rotational constants A, B, C (GHz): 3.16494, 1.26765, 1.07373
Dipole moment mu (Debye): 1.8464
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1200.7873
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -424.203862
Internal energy at 298.15 K (Hartree): -424.195292
Enthalpy at 298.15 K (Hartree): -424.194348
Free energy at 298.15 K (Hartree): -424.236879
Heat capacity at 298.15 K (cal/mol K): 33.134
Atomization energy at 0 K (kcal/mol): -1972.9033562161
Atomization energy at 298.15 K (kcal/mol): -1986.1896042731
Atomization enthalpy at 298.15 K (kcal/mol): -1998.044504301
Atomization free energy at 298.15 K (kcal/mol): -1830.739937248