Molecule SMILES: CC(O)C1C2CC2C1C
Rotational constants A, B, C (GHz): 2.35804, 1.41005, 1.036
Dipole moment mu (Debye): 1.1607
Isotropic polarizability alpha (Bohr^3): 85.05
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3251
Electronic spatial extent r2 (Bohr^2): 1256.4992
Zero-point vibrational energy (Hartree): 0.20488
Internal energy at 0 K (Hartree): -388.263821
Internal energy at 298.15 K (Hartree): -388.254127
Enthalpy at 298.15 K (Hartree): -388.253183
Free energy at 298.15 K (Hartree): -388.297959
Heat capacity at 298.15 K (cal/mol K): 37.4
Atomization energy at 0 K (kcal/mol): -2146.8614011961
Atomization energy at 298.15 K (kcal/mol): -2161.220062134
Atomization enthalpy at 298.15 K (kcal/mol): -2174.260954172
Atomization free energy at 298.15 K (kcal/mol): -1992.286481717