Molecule SMILES: CC1(CC2(C1=O)CC2)C
Rotational constants A, B, C (GHz): 2.68502, 1.27832, 1.17216
Dipole moment mu (Debye): 2.6916
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1203.4521
Zero-point vibrational energy (Hartree): 0.180546
Internal energy at 0 K (Hartree): -387.099993
Internal energy at 298.15 K (Hartree): -387.090392
Enthalpy at 298.15 K (Hartree): -387.089448
Free energy at 298.15 K (Hartree): -387.134565
Heat capacity at 298.15 K (cal/mol K): 35.988
Atomization energy at 0 K (kcal/mol): -2044.400476658
Atomization energy at 298.15 K (kcal/mol): -2057.0403904451
Atomization enthalpy at 298.15 K (kcal/mol): -2068.895290473
Atomization free energy at 298.15 K (kcal/mol): -1903.4688578571