Molecule SMILES: CC(CO)C1C2CCC12
Rotational constants A, B, C (GHz): 2.91869, 1.02293, 0.92519
Dipole moment mu (Debye): 1.4147
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1395.0125
Zero-point vibrational energy (Hartree): 0.205623
Internal energy at 0 K (Hartree): -388.256706
Internal energy at 298.15 K (Hartree): -388.247081
Enthalpy at 298.15 K (Hartree): -388.246137
Free energy at 298.15 K (Hartree): -388.291366
Heat capacity at 298.15 K (cal/mol K): 36.447
Atomization energy at 0 K (kcal/mol): -2142.3966746611
Atomization energy at 298.15 K (kcal/mol): -2156.79863372
Atomization enthalpy at 298.15 K (kcal/mol): -2169.839525758
Atomization free energy at 298.15 K (kcal/mol): -1988.14931488