Molecule SMILES: CC(O)C12CCC1CO2
Rotational constants A, B, C (GHz): 2.58212, 1.41862, 1.20312
Dipole moment mu (Debye): 1.0724
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1146.1445
Zero-point vibrational energy (Hartree): 0.181509
Internal energy at 0 K (Hartree): -424.195006
Internal energy at 298.15 K (Hartree): -424.185822
Enthalpy at 298.15 K (Hartree): -424.184878
Free energy at 298.15 K (Hartree): -424.22895
Heat capacity at 298.15 K (cal/mol K): 34.787
Atomization energy at 0 K (kcal/mol): -1967.346136512
Atomization energy at 298.15 K (kcal/mol): -1980.2470940431
Atomization enthalpy at 298.15 K (kcal/mol): -1992.101994071
Atomization free energy at 298.15 K (kcal/mol): -1825.764418387