Molecule SMILES: CC1=CC2(O)CC3C1C23
Rotational constants A, B, C (GHz): 2.96173, 1.57289, 1.2666
Dipole moment mu (Debye): 1.4968
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1053.7126
Zero-point vibrational energy (Hartree): 0.159495
Internal energy at 0 K (Hartree): -385.867598
Internal energy at 298.15 K (Hartree): -385.859874
Enthalpy at 298.15 K (Hartree): -385.85893
Free energy at 298.15 K (Hartree): -385.899192
Heat capacity at 298.15 K (cal/mol K): 31.751
Atomization energy at 0 K (kcal/mol): -1898.913142517
Atomization energy at 298.15 K (kcal/mol): -1910.953785209
Atomization enthalpy at 298.15 K (kcal/mol): -1921.622693227
Atomization free energy at 298.15 K (kcal/mol): -1769.4837636861