Molecule SMILES: COC1C=CC2CC12
Rotational constants A, B, C (GHz): 4.29283, 1.66761, 1.37141
Dipole moment mu (Debye): 0.892
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0113
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 944.6502
Zero-point vibrational energy (Hartree): 0.154503
Internal energy at 0 K (Hartree): -347.783888
Internal energy at 298.15 K (Hartree): -347.776467
Enthalpy at 298.15 K (Hartree): -347.775523
Free energy at 298.15 K (Hartree): -347.815698
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1750.232415075
Atomization energy at 298.15 K (kcal/mol): -1761.574012741
Atomization enthalpy at 298.15 K (kcal/mol): -1771.650552263
Atomization free energy at 298.15 K (kcal/mol): -1630.065696593