Molecule SMILES: CCC1=CC2CC2OC1
Rotational constants A, B, C (GHz): 3.55978, 1.12516, 0.97634
Dipole moment mu (Debye): 1.0914
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1298.9968
Zero-point vibrational energy (Hartree): 0.183427
Internal energy at 0 K (Hartree): -387.082328
Internal energy at 298.15 K (Hartree): -387.07375
Enthalpy at 298.15 K (Hartree): -387.072806
Free energy at 298.15 K (Hartree): -387.115667
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -2033.3155301731
Atomization energy at 298.15 K (kcal/mol): -2046.5973856671
Atomization enthalpy at 298.15 K (kcal/mol): -2058.452285695
Atomization free energy at 298.15 K (kcal/mol): -1891.610192775