Molecule SMILES: CC1CCC(C)(C1)C=O
Rotational constants A, B, C (GHz): 2.40387, 1.17162, 1.09185
Dipole moment mu (Debye): 2.4112
Isotropic polarizability alpha (Bohr^3): 85.74
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1303.0392
Zero-point vibrational energy (Hartree): 0.205015
Internal energy at 0 K (Hartree): -388.330057
Internal energy at 298.15 K (Hartree): -388.320295
Enthalpy at 298.15 K (Hartree): -388.319351
Free energy at 298.15 K (Hartree): -388.36489
Heat capacity at 298.15 K (cal/mol K): 36.801
Atomization energy at 0 K (kcal/mol): -2188.4250873201
Atomization energy at 298.15 K (kcal/mol): -2202.7410776461
Atomization enthalpy at 298.15 K (kcal/mol): -2215.781969684
Atomization free energy at 298.15 K (kcal/mol): -2034.2862865961