Molecule SMILES: C1CC12CC=CC(=O)O2
Rotational constants A, B, C (GHz): 2.83333, 1.56869, 1.15576
Dipole moment mu (Debye): 4.6837
Isotropic polarizability alpha (Bohr^3): 74.78
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1064.8494
Zero-point vibrational energy (Hartree): 0.136624
Internal energy at 0 K (Hartree): -421.858658
Internal energy at 298.15 K (Hartree): -421.851159
Enthalpy at 298.15 K (Hartree): -421.850215
Free energy at 298.15 K (Hartree): -421.890671
Heat capacity at 298.15 K (cal/mol K): 29.404
Atomization energy at 0 K (kcal/mol): -1756.969979208
Atomization energy at 298.15 K (kcal/mol): -1767.374078428
Atomization enthalpy at 298.15 K (kcal/mol): -1776.856994436
Atomization free energy at 298.15 K (kcal/mol): -1640.918464748