Molecule SMILES: CC12C3CC(C13)C2CO
Rotational constants A, B, C (GHz): 2.56151, 1.44897, 1.11466
Dipole moment mu (Debye): 1.7337
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1168.4294
Zero-point vibrational energy (Hartree): 0.182891
Internal energy at 0 K (Hartree): -387.036874
Internal energy at 298.15 K (Hartree): -387.02829
Enthalpy at 298.15 K (Hartree): -387.027346
Free energy at 298.15 K (Hartree): -387.070007
Heat capacity at 298.15 K (cal/mol K): 33.559
Atomization energy at 0 K (kcal/mol): -2004.7927360871
Atomization energy at 298.15 K (kcal/mol): -2018.0708265271
Atomization enthalpy at 298.15 K (kcal/mol): -2029.925726555
Atomization free energy at 298.15 K (kcal/mol): -1862.958131835