Molecule SMILES: CC12OC34CC=C(C13)C24
Rotational constants A, B, C (GHz): 2.77196, 1.56217, 1.05877
Dipole moment mu (Debye): 2.3062
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1122.6407
Zero-point vibrational energy (Hartree): 0.135276
Internal energy at 0 K (Hartree): -384.678652
Internal energy at 298.15 K (Hartree): -384.670683
Enthalpy at 298.15 K (Hartree): -384.669739
Free energy at 298.15 K (Hartree): -384.711299
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1780.690446917
Atomization energy at 298.15 K (kcal/mol): -1790.800244416
Atomization enthalpy at 298.15 K (kcal/mol): -1800.283160424
Atomization free energy at 298.15 K (kcal/mol): -1665.292796835