Molecule SMILES: C1OC23CC(CC12)C=C3
Rotational constants A, B, C (GHz): 3.08033, 1.87545, 1.57022
Dipole moment mu (Debye): 1.8728
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 909.7813
Zero-point vibrational energy (Hartree): 0.162817
Internal energy at 0 K (Hartree): -385.858612
Internal energy at 298.15 K (Hartree): -385.852288
Enthalpy at 298.15 K (Hartree): -385.851344
Free energy at 298.15 K (Hartree): -385.888783
Heat capacity at 298.15 K (cal/mol K): 27.762
Atomization energy at 0 K (kcal/mol): -1893.274346643
Atomization energy at 298.15 K (kcal/mol): -1906.193501935
Atomization enthalpy at 298.15 K (kcal/mol): -1916.862409953
Atomization free energy at 298.15 K (kcal/mol): -1762.9520225051