Molecule SMILES: C1CC23CC=CC2OC13
Rotational constants A, B, C (GHz): 3.229, 1.70417, 1.33557
Dipole moment mu (Debye): 1.8853
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 991.2602
Zero-point vibrational energy (Hartree): 0.161404
Internal energy at 0 K (Hartree): -385.869665
Internal energy at 298.15 K (Hartree): -385.862667
Enthalpy at 298.15 K (Hartree): -385.861723
Free energy at 298.15 K (Hartree): -385.900963
Heat capacity at 298.15 K (cal/mol K): 28.592
Atomization energy at 0 K (kcal/mol): -1900.2102036201
Atomization energy at 298.15 K (kcal/mol): -1912.7064178461
Atomization enthalpy at 298.15 K (kcal/mol): -1923.375325864
Atomization free energy at 298.15 K (kcal/mol): -1770.5950821251