Molecule SMILES: CC1C2C3COC1(C)C23
Rotational constants A, B, C (GHz): 2.08982, 1.94938, 1.66304
Dipole moment mu (Debye): 1.4477
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0901
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 994.9647
Zero-point vibrational energy (Hartree): 0.183174
Internal energy at 0 K (Hartree): -387.074578
Internal energy at 298.15 K (Hartree): -387.066442
Enthalpy at 298.15 K (Hartree): -387.065498
Free energy at 298.15 K (Hartree): -387.106619
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -2028.452335423
Atomization energy at 298.15 K (kcal/mol): -2042.0115498951
Atomization enthalpy at 298.15 K (kcal/mol): -2053.866449923
Atomization free energy at 298.15 K (kcal/mol): -1885.9324913431