Molecule SMILES: CC1C2OC3C2C(O)C13
Rotational constants A, B, C (GHz): 3.26311, 1.52925, 1.29442
Dipole moment mu (Debye): 2.1276
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1025.0806
Zero-point vibrational energy (Hartree): 0.160458
Internal energy at 0 K (Hartree): -422.977595
Internal energy at 298.15 K (Hartree): -422.9702
Enthalpy at 298.15 K (Hartree): -422.969256
Free energy at 298.15 K (Hartree): -423.008976
Heat capacity at 298.15 K (cal/mol K): 30.242
Atomization energy at 0 K (kcal/mol): -1831.2613972271
Atomization energy at 298.15 K (kcal/mol): -1843.507862871
Atomization enthalpy at 298.15 K (kcal/mol): -1854.176770889
Atomization free energy at 298.15 K (kcal/mol): -1701.442335307