Molecule SMILES: C1OC11CC2C=CCC12
Rotational constants A, B, C (GHz): 3.18616, 1.49046, 1.25063
Dipole moment mu (Debye): 1.7475
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1047.8867
Zero-point vibrational energy (Hartree): 0.160679
Internal energy at 0 K (Hartree): -385.869711
Internal energy at 298.15 K (Hartree): -385.862424
Enthalpy at 298.15 K (Hartree): -385.86148
Free energy at 298.15 K (Hartree): -385.901541
Heat capacity at 298.15 K (cal/mol K): 29.401
Atomization energy at 0 K (kcal/mol): -1900.239069034
Atomization energy at 298.15 K (kcal/mol): -1912.553933159
Atomization enthalpy at 298.15 K (kcal/mol): -1923.222841177
Atomization free energy at 298.15 K (kcal/mol): -1770.957782327