Molecule SMILES: CC12CC3(O)C(C13)C2O
Rotational constants A, B, C (GHz): 2.55271, 1.55992, 1.26594
Dipole moment mu (Debye): 0.906
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1063.9622
Zero-point vibrational energy (Hartree): 0.157948
Internal energy at 0 K (Hartree): -422.975963
Internal energy at 298.15 K (Hartree): -422.967453
Enthalpy at 298.15 K (Hartree): -422.966509
Free energy at 298.15 K (Hartree): -423.008293
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1830.237302539
Atomization energy at 298.15 K (kcal/mol): -1841.784095648
Atomization enthalpy at 298.15 K (kcal/mol): -1852.453003666
Atomization free energy at 298.15 K (kcal/mol): -1701.01374666