Molecule SMILES: O=CCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.16459, 1.0741, 1.01672
Dipole moment mu (Debye): 2.8318
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1211.0387
Zero-point vibrational energy (Hartree): 0.159033
Internal energy at 0 K (Hartree): -385.847847
Internal energy at 298.15 K (Hartree): -385.839942
Enthalpy at 298.15 K (Hartree): -385.838998
Free energy at 298.15 K (Hartree): -385.881262
Heat capacity at 298.15 K (cal/mol K): 30.348
Atomization energy at 0 K (kcal/mol): -1886.5192122581
Atomization energy at 298.15 K (kcal/mol): -1898.4462758211
Atomization enthalpy at 298.15 K (kcal/mol): -1909.115183839
Atomization free energy at 298.15 K (kcal/mol): -1758.2325273161