Molecule SMILES: OC1C=CC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.97493, 1.74548, 1.41705
Dipole moment mu (Debye): 1.3972
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 969.2913
Zero-point vibrational energy (Hartree): 0.16146
Internal energy at 0 K (Hartree): -385.809669
Internal energy at 298.15 K (Hartree): -385.802591
Enthalpy at 298.15 K (Hartree): -385.801647
Free energy at 298.15 K (Hartree): -385.840694
Heat capacity at 298.15 K (cal/mol K): 29.583
Atomization energy at 0 K (kcal/mol): -1862.562173656
Atomization energy at 298.15 K (kcal/mol): -1875.008187162
Atomization enthalpy at 298.15 K (kcal/mol): -1885.67709518
Atomization free energy at 298.15 K (kcal/mol): -1732.7757422041