Molecule SMILES: C1OC2CC3CC=CC123
Rotational constants A, B, C (GHz): 3.27674, 1.63041, 1.31198
Dipole moment mu (Debye): 1.8758
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1002.5626
Zero-point vibrational energy (Hartree): 0.161621
Internal energy at 0 K (Hartree): -385.866593
Internal energy at 298.15 K (Hartree): -385.859643
Enthalpy at 298.15 K (Hartree): -385.858699
Free energy at 298.15 K (Hartree): -385.897836
Heat capacity at 298.15 K (cal/mol K): 28.413
Atomization energy at 0 K (kcal/mol): -1898.2824959721
Atomization energy at 298.15 K (kcal/mol): -1910.8088306301
Atomization enthalpy at 298.15 K (kcal/mol): -1921.477738648
Atomization free energy at 298.15 K (kcal/mol): -1768.6328614821