Molecule SMILES: C1CC2CC=CC22OC12
Rotational constants A, B, C (GHz): 2.92998, 1.76972, 1.27423
Dipole moment mu (Debye): 1.9936
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1012.2949
Zero-point vibrational energy (Hartree): 0.161947
Internal energy at 0 K (Hartree): -385.898614
Internal energy at 298.15 K (Hartree): -385.891626
Enthalpy at 298.15 K (Hartree): -385.890682
Free energy at 298.15 K (Hartree): -385.929906
Heat capacity at 298.15 K (cal/mol K): 28.714
Atomization energy at 0 K (kcal/mol): -1918.3759616611
Atomization energy at 298.15 K (kcal/mol): -1930.8784509771
Atomization enthalpy at 298.15 K (kcal/mol): -1941.547358995
Atomization free energy at 298.15 K (kcal/mol): -1788.7570751121