Molecule SMILES: CC1C2OC2C11CCC1
Rotational constants A, B, C (GHz): 2.70252, 1.4623, 1.25016
Dipole moment mu (Debye): 1.7635
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3359
Electronic spatial extent r2 (Bohr^2): 1116.785
Zero-point vibrational energy (Hartree): 0.182246
Internal energy at 0 K (Hartree): -387.043146
Internal energy at 298.15 K (Hartree): -387.034771
Enthalpy at 298.15 K (Hartree): -387.033827
Free energy at 298.15 K (Hartree): -387.075935
Heat capacity at 298.15 K (cal/mol K): 32.849
Atomization energy at 0 K (kcal/mol): -2008.728472535
Atomization energy at 298.15 K (kcal/mol): -2022.137712356
Atomization enthalpy at 298.15 K (kcal/mol): -2033.992612384
Atomization free energy at 298.15 K (kcal/mol): -1866.678005187