Molecule SMILES: COC1C=CC2CC12C
Rotational constants A, B, C (GHz): 2.48438, 1.48703, 1.13795
Dipole moment mu (Debye): 0.8566
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2399
Electronic spatial extent r2 (Bohr^2): 1177.7124
Zero-point vibrational energy (Hartree): 0.182012
Internal energy at 0 K (Hartree): -387.077731
Internal energy at 298.15 K (Hartree): -387.068755
Enthalpy at 298.15 K (Hartree): -387.067811
Free energy at 298.15 K (Hartree): -387.111236
Heat capacity at 298.15 K (cal/mol K): 34.299
Atomization energy at 0 K (kcal/mol): -2030.4308713001
Atomization energy at 298.15 K (kcal/mol): -2043.4629782121
Atomization enthalpy at 298.15 K (kcal/mol): -2055.31787824
Atomization free energy at 298.15 K (kcal/mol): -1888.829700396