Molecule SMILES: CC(CO)C12CC(C1)C2
Rotational constants A, B, C (GHz): 3.22299, 1.04984, 0.93544
Dipole moment mu (Debye): 1.2602
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 1358.0901
Zero-point vibrational energy (Hartree): 0.205783
Internal energy at 0 K (Hartree): -388.241172
Internal energy at 298.15 K (Hartree): -388.231809
Enthalpy at 298.15 K (Hartree): -388.230864
Free energy at 298.15 K (Hartree): -388.275513
Heat capacity at 298.15 K (cal/mol K): 35.914
Atomization energy at 0 K (kcal/mol): -2132.6489498551
Atomization energy at 298.15 K (kcal/mol): -2147.215316272
Atomization enthalpy at 298.15 K (kcal/mol): -2160.255580801
Atomization free energy at 298.15 K (kcal/mol): -1978.201414703