Molecule SMILES: CC1C2C3(C)OC3C12C
Rotational constants A, B, C (GHz): 2.3073, 1.56844, 1.22782
Dipole moment mu (Debye): 1.9039
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1155.088
Zero-point vibrational energy (Hartree): 0.179829
Internal energy at 0 K (Hartree): -387.023979
Internal energy at 298.15 K (Hartree): -387.014629
Enthalpy at 298.15 K (Hartree): -387.013684
Free energy at 298.15 K (Hartree): -387.05739
Heat capacity at 298.15 K (cal/mol K): 35.963
Atomization energy at 0 K (kcal/mol): -1996.701007532
Atomization energy at 298.15 K (kcal/mol): -2009.4984260781
Atomization enthalpy at 298.15 K (kcal/mol): -2021.352698597
Atomization free energy at 298.15 K (kcal/mol): -1855.0408507821