Molecule SMILES: COC1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.46342, 1.2012, 1.06021
Dipole moment mu (Debye): 1.058
Isotropic polarizability alpha (Bohr^3): 83.98
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1226.9459
Zero-point vibrational energy (Hartree): 0.18371
Internal energy at 0 K (Hartree): -387.082304
Internal energy at 298.15 K (Hartree): -387.074
Enthalpy at 298.15 K (Hartree): -387.073056
Free energy at 298.15 K (Hartree): -387.115442
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -2033.3004699571
Atomization energy at 298.15 K (kcal/mol): -2046.754262917
Atomization enthalpy at 298.15 K (kcal/mol): -2058.609162945
Atomization free energy at 298.15 K (kcal/mol): -1891.46900325