Molecule SMILES: CCC1C(O)CC11CC1
Rotational constants A, B, C (GHz): 2.39374, 1.28739, 0.95746
Dipole moment mu (Debye): 1.4369
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1331.8
Zero-point vibrational energy (Hartree): 0.204805
Internal energy at 0 K (Hartree): -388.267169
Internal energy at 298.15 K (Hartree): -388.257403
Enthalpy at 298.15 K (Hartree): -388.256458
Free energy at 298.15 K (Hartree): -388.301636
Heat capacity at 298.15 K (cal/mol K): 37.381
Atomization energy at 0 K (kcal/mol): -2148.9623013281
Atomization energy at 298.15 K (kcal/mol): -2163.2757816181
Atomization enthalpy at 298.15 K (kcal/mol): -2176.316046147
Atomization free energy at 298.15 K (kcal/mol): -1994.59383231