Molecule SMILES: OC1CC23CC=CC12O3
Rotational constants A, B, C (GHz): 2.92003, 1.67916, 1.44114
Dipole moment mu (Debye): 1.956
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 954.789
Zero-point vibrational energy (Hartree): 0.136041
Internal energy at 0 K (Hartree): -421.772476
Internal energy at 298.15 K (Hartree): -421.765159
Enthalpy at 298.15 K (Hartree): -421.764215
Free energy at 298.15 K (Hartree): -421.803899
Heat capacity at 298.15 K (cal/mol K): 29.442
Atomization energy at 0 K (kcal/mol): -1702.8899985701
Atomization energy at 298.15 K (kcal/mol): -1713.4083044281
Atomization enthalpy at 298.15 K (kcal/mol): -1722.891220436
Atomization free energy at 298.15 K (kcal/mol): -1586.4682538001