Molecule SMILES: COC1C2CC=CCC12
Rotational constants A, B, C (GHz): 2.42582, 1.44496, 1.34134
Dipole moment mu (Debye): 1.1081
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1119.2109
Zero-point vibrational energy (Hartree): 0.183668
Internal energy at 0 K (Hartree): -387.077183
Internal energy at 298.15 K (Hartree): -387.068552
Enthalpy at 298.15 K (Hartree): -387.067608
Free energy at 298.15 K (Hartree): -387.110683
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -2030.086996368
Atomization energy at 298.15 K (kcal/mol): -2043.335593885
Atomization enthalpy at 298.15 K (kcal/mol): -2055.190493913
Atomization free energy at 298.15 K (kcal/mol): -1888.4826879191