Molecule SMILES: CC(O)C1C2CC(C)C12
Rotational constants A, B, C (GHz): 2.42377, 1.3074, 1.05425
Dipole moment mu (Debye): 1.6308
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1275.0014
Zero-point vibrational energy (Hartree): 0.205067
Internal energy at 0 K (Hartree): -388.261233
Internal energy at 298.15 K (Hartree): -388.251456
Enthalpy at 298.15 K (Hartree): -388.250512
Free energy at 298.15 K (Hartree): -388.295513
Heat capacity at 298.15 K (cal/mol K): 37.395
Atomization energy at 0 K (kcal/mol): -2145.2374079041
Atomization energy at 298.15 K (kcal/mol): -2159.543985595
Atomization enthalpy at 298.15 K (kcal/mol): -2172.584877633
Atomization free energy at 298.15 K (kcal/mol): -1990.751594703