Molecule SMILES: OC1CC2=CC(=O)CC12
Rotational constants A, B, C (GHz): 3.47417, 1.28527, 1.12415
Dipole moment mu (Debye): 5.3012
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1097.1799
Zero-point vibrational energy (Hartree): 0.13643
Internal energy at 0 K (Hartree): -421.829935
Internal energy at 298.15 K (Hartree): -421.822311
Enthalpy at 298.15 K (Hartree): -421.821367
Free energy at 298.15 K (Hartree): -421.862039
Heat capacity at 298.15 K (cal/mol K): 29.816
Atomization energy at 0 K (kcal/mol): -1738.946038201
Atomization energy at 298.15 K (kcal/mol): -1749.271698796
Atomization enthalpy at 298.15 K (kcal/mol): -1758.754614804
Atomization free energy at 298.15 K (kcal/mol): -1622.9516270601