Molecule SMILES: OC12CC(C=C1)C=CC2
Rotational constants A, B, C (GHz): 2.65111, 1.87187, 1.49766
Dipole moment mu (Debye): 1.4463
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 948.5371
Zero-point vibrational energy (Hartree): 0.161467
Internal energy at 0 K (Hartree): -385.903975
Internal energy at 298.15 K (Hartree): -385.896801
Enthalpy at 298.15 K (Hartree): -385.895857
Free energy at 298.15 K (Hartree): -385.934813
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1921.7400374101
Atomization energy at 298.15 K (kcal/mol): -1934.125810052
Atomization enthalpy at 298.15 K (kcal/mol): -1944.79471807
Atomization free energy at 298.15 K (kcal/mol): -1791.836261775