Molecule SMILES: CCC(O)CC1CC1O
Rotational constants A, B, C (GHz): 3.16443, 0.78507, 0.7191
Dipole moment mu (Debye): 1.9293
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1695.9895
Zero-point vibrational energy (Hartree): 0.20353
Internal energy at 0 K (Hartree): -425.410915
Internal energy at 298.15 K (Hartree): -425.400148
Enthalpy at 298.15 K (Hartree): -425.399204
Free energy at 298.15 K (Hartree): -425.447447
Heat capacity at 298.15 K (cal/mol K): 39.573
Atomization energy at 0 K (kcal/mol): -2102.4883572791
Atomization energy at 298.15 K (kcal/mol): -2116.173073551
Atomization enthalpy at 298.15 K (kcal/mol): -2129.213965589
Atomization free energy at 298.15 K (kcal/mol): -1949.159670674