Molecule SMILES: CC1CC2(C1)CC(=O)C2
Rotational constants A, B, C (GHz): 5.18827, 0.84147, 0.83449
Dipole moment mu (Debye): 3.0302
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1461.5464
Zero-point vibrational energy (Hartree): 0.180941
Internal energy at 0 K (Hartree): -387.09582
Internal energy at 298.15 K (Hartree): -387.08688
Enthalpy at 298.15 K (Hartree): -387.085936
Free energy at 298.15 K (Hartree): -387.130279
Heat capacity at 298.15 K (cal/mol K): 34.342
Atomization energy at 0 K (kcal/mol): -2041.7818816011
Atomization energy at 298.15 K (kcal/mol): -2054.8365788371
Atomization enthalpy at 298.15 K (kcal/mol): -2066.691478865
Atomization free energy at 298.15 K (kcal/mol): -1900.779354283