Molecule SMILES: C1C2CC=C3COC3C12
Rotational constants A, B, C (GHz): 2.95887, 1.71645, 1.28007
Dipole moment mu (Debye): 1.8333
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1014.709
Zero-point vibrational energy (Hartree): 0.161949
Internal energy at 0 K (Hartree): -385.862409
Internal energy at 298.15 K (Hartree): -385.855354
Enthalpy at 298.15 K (Hartree): -385.85441
Free energy at 298.15 K (Hartree): -385.893633
Heat capacity at 298.15 K (cal/mol K): 28.857
Atomization energy at 0 K (kcal/mol): -1895.6569983161
Atomization energy at 298.15 K (kcal/mol): -1908.1174445291
Atomization enthalpy at 298.15 K (kcal/mol): -1918.786352547
Atomization free energy at 298.15 K (kcal/mol): -1765.9954411551