Molecule SMILES: CC12CCC3C1OC23C
Rotational constants A, B, C (GHz): 2.12313, 1.9271, 1.60896
Dipole moment mu (Debye): 1.8978
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1004.6813
Zero-point vibrational energy (Hartree): 0.182343
Internal energy at 0 K (Hartree): -387.056214
Internal energy at 298.15 K (Hartree): -387.047948
Enthalpy at 298.15 K (Hartree): -387.047004
Free energy at 298.15 K (Hartree): -387.088328
Heat capacity at 298.15 K (cal/mol K): 33.198
Atomization energy at 0 K (kcal/mol): -2016.9287601471
Atomization energy at 298.15 K (kcal/mol): -2030.4063984491
Atomization enthalpy at 298.15 K (kcal/mol): -2042.261298477
Atomization free energy at 298.15 K (kcal/mol): -1874.4547242241