Molecule SMILES: CC1CC2C3OC2(C)C13
Rotational constants A, B, C (GHz): 2.67147, 1.58951, 1.3626
Dipole moment mu (Debye): 2.0182
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 1063.0239
Zero-point vibrational energy (Hartree): 0.182688
Internal energy at 0 K (Hartree): -387.050091
Internal energy at 298.15 K (Hartree): -387.041937
Enthalpy at 298.15 K (Hartree): -387.040993
Free energy at 298.15 K (Hartree): -387.082327
Heat capacity at 298.15 K (cal/mol K): 32.672
Atomization energy at 0 K (kcal/mol): -2013.0865225401
Atomization energy at 298.15 K (kcal/mol): -2026.6344418501
Atomization enthalpy at 298.15 K (kcal/mol): -2038.489341878
Atomization free energy at 298.15 K (kcal/mol): -1870.6890427151