Molecule SMILES: CCC1CC1(C)CC=O
Rotational constants A, B, C (GHz): 4.36048, 0.71856, 0.68604
Dipole moment mu (Debye): 2.8743
Isotropic polarizability alpha (Bohr^3): 87.52
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1731.5477
Zero-point vibrational energy (Hartree): 0.202717
Internal energy at 0 K (Hartree): -388.297892
Internal energy at 298.15 K (Hartree): -388.287119
Enthalpy at 298.15 K (Hartree): -388.286175
Free energy at 298.15 K (Hartree): -388.334413
Heat capacity at 298.15 K (cal/mol K): 38.776
Atomization energy at 0 K (kcal/mol): -2168.2412603351
Atomization energy at 298.15 K (kcal/mol): -2181.9228390621
Atomization enthalpy at 298.15 K (kcal/mol): -2194.9637311
Atomization free energy at 298.15 K (kcal/mol): -2015.1616948031