Molecule SMILES: CC1(C)CC1(C)C=O
Rotational constants A, B, C (GHz): 2.67319, 1.93027, 1.38406
Dipole moment mu (Debye): 2.718
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 986.1441
Zero-point vibrational energy (Hartree): 0.174021
Internal energy at 0 K (Hartree): -349.017117
Internal energy at 298.15 K (Hartree): -349.007684
Enthalpy at 298.15 K (Hartree): -349.00674
Free energy at 298.15 K (Hartree): -349.050498
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1896.243091722
Atomization energy at 298.15 K (kcal/mol): -1908.0992467681
Atomization enthalpy at 298.15 K (kcal/mol): -1919.3617783
Atomization free energy at 298.15 K (kcal/mol): -1763.6912281071