Molecule SMILES: CC(O)C1CC2C(C)C12
Rotational constants A, B, C (GHz): 2.55118, 1.16229, 1.06491
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 85.39
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1303.1628
Zero-point vibrational energy (Hartree): 0.205088
Internal energy at 0 K (Hartree): -388.260385
Internal energy at 298.15 K (Hartree): -388.250692
Enthalpy at 298.15 K (Hartree): -388.249747
Free energy at 298.15 K (Hartree): -388.294724
Heat capacity at 298.15 K (cal/mol K): 37.28
Atomization energy at 0 K (kcal/mol): -2144.705280272
Atomization energy at 298.15 K (kcal/mol): -2159.064568719
Atomization enthalpy at 298.15 K (kcal/mol): -2172.104833248
Atomization free energy at 298.15 K (kcal/mol): -1990.256490102