Molecule SMILES: C1OC23CC(C2)C=CC13
Rotational constants A, B, C (GHz): 2.93844, 1.91755, 1.46514
Dipole moment mu (Debye): 1.6582
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 934.6117
Zero-point vibrational energy (Hartree): 0.162512
Internal energy at 0 K (Hartree): -385.848516
Internal energy at 298.15 K (Hartree): -385.842044
Enthalpy at 298.15 K (Hartree): -385.8411
Free energy at 298.15 K (Hartree): -385.878855
Heat capacity at 298.15 K (cal/mol K): 28.056
Atomization energy at 0 K (kcal/mol): -1886.9390157791
Atomization energy at 298.15 K (kcal/mol): -1899.7652997391
Atomization enthalpy at 298.15 K (kcal/mol): -1910.434207757
Atomization free energy at 298.15 K (kcal/mol): -1756.722113153