Molecule SMILES: COC1COC2CC12C
Rotational constants A, B, C (GHz): 2.40596, 1.4699, 1.09835
Dipole moment mu (Debye): 1.3148
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1193.8129
Zero-point vibrational energy (Hartree): 0.181801
Internal energy at 0 K (Hartree): -424.203568
Internal energy at 298.15 K (Hartree): -424.19443
Enthalpy at 298.15 K (Hartree): -424.193486
Free energy at 298.15 K (Hartree): -424.237348
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -1972.7188685701
Atomization energy at 298.15 K (kcal/mol): -1985.6486915151
Atomization enthalpy at 298.15 K (kcal/mol): -1997.503591543
Atomization free energy at 298.15 K (kcal/mol): -1831.0342389691