Molecule SMILES: C1OC11CC=CC2CC12
Rotational constants A, B, C (GHz): 2.80056, 1.6446, 1.27602
Dipole moment mu (Debye): 1.868
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1036.7495
Zero-point vibrational energy (Hartree): 0.160985
Internal energy at 0 K (Hartree): -385.871538
Internal energy at 298.15 K (Hartree): -385.86419
Enthalpy at 298.15 K (Hartree): -385.863246
Free energy at 298.15 K (Hartree): -385.903104
Heat capacity at 298.15 K (cal/mol K): 30.047
Atomization energy at 0 K (kcal/mol): -1901.385527977
Atomization energy at 298.15 K (kcal/mol): -1913.6621140531
Atomization enthalpy at 298.15 K (kcal/mol): -1924.331022071
Atomization free energy at 298.15 K (kcal/mol): -1771.9385788941