Molecule SMILES: CC1(C(C1(C)C)C=O)C
Rotational constants A, B, C (GHz): 1.84844, 1.29709, 1.12147
Dipole moment mu (Debye): 3.549
Isotropic polarizability alpha (Bohr^3): 88.63
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1305.9949
Zero-point vibrational energy (Hartree): 0.202244
Internal energy at 0 K (Hartree): -388.302849
Internal energy at 298.15 K (Hartree): -388.292009
Enthalpy at 298.15 K (Hartree): -388.291065
Free energy at 298.15 K (Hartree): -388.337906
Heat capacity at 298.15 K (cal/mol K): 40.381
Atomization energy at 0 K (kcal/mol): -2171.351822448
Atomization energy at 298.15 K (kcal/mol): -2184.9913580721
Atomization enthalpy at 298.15 K (kcal/mol): -2198.03225011
Atomization free energy at 298.15 K (kcal/mol): -2017.35358374