Molecule SMILES: COC12CCC1CC=C2
Rotational constants A, B, C (GHz): 2.57786, 1.5642, 1.23877
Dipole moment mu (Debye): 0.9062
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1114.903
Zero-point vibrational energy (Hartree): 0.183202
Internal energy at 0 K (Hartree): -387.08344
Internal energy at 298.15 K (Hartree): -387.075043
Enthalpy at 298.15 K (Hartree): -387.074099
Free energy at 298.15 K (Hartree): -387.116259
Heat capacity at 298.15 K (cal/mol K): 32.774
Atomization energy at 0 K (kcal/mol): -2034.013320181
Atomization energy at 298.15 K (kcal/mol): -2047.408754804
Atomization enthalpy at 298.15 K (kcal/mol): -2059.263654832
Atomization free energy at 298.15 K (kcal/mol): -1891.9816781031