Molecule SMILES: COC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.54053, 1.83493, 1.71935
Dipole moment mu (Debye): 0.8756
Isotropic polarizability alpha (Bohr^3): 72.61
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 866.1315
Zero-point vibrational energy (Hartree): 0.154624
Internal energy at 0 K (Hartree): -347.786203
Internal energy at 298.15 K (Hartree): -347.77888
Enthalpy at 298.15 K (Hartree): -347.777935
Free energy at 298.15 K (Hartree): -347.817719
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1751.68509841
Atomization energy at 298.15 K (kcal/mol): -1763.088191958
Atomization enthalpy at 298.15 K (kcal/mol): -1773.164103971
Atomization free energy at 298.15 K (kcal/mol): -1631.333892282