Molecule SMILES: CC12CC3C(C13)C21CO1
Rotational constants A, B, C (GHz): 2.62073, 1.85188, 1.45946
Dipole moment mu (Debye): 1.6725
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0923
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 972.5455
Zero-point vibrational energy (Hartree): 0.159008
Internal energy at 0 K (Hartree): -385.818822
Internal energy at 298.15 K (Hartree): -385.811228
Enthalpy at 298.15 K (Hartree): -385.810283
Free energy at 298.15 K (Hartree): -385.850389
Heat capacity at 298.15 K (cal/mol K): 30.792
Atomization energy at 0 K (kcal/mol): -1868.3057635331
Atomization energy at 298.15 K (kcal/mol): -1880.4279823951
Atomization enthalpy at 298.15 K (kcal/mol): -1891.096262904
Atomization free energy at 298.15 K (kcal/mol): -1738.8594419591