Molecule SMILES: CC(O)CC1(C)CC1
Rotational constants A, B, C (GHz): 3.49097, 1.27495, 1.07623
Dipole moment mu (Debye): 1.4856
Isotropic polarizability alpha (Bohr^3): 78.64
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1202.8406
Zero-point vibrational energy (Hartree): 0.198402
Internal energy at 0 K (Hartree): -350.199523
Internal energy at 298.15 K (Hartree): -350.189905
Enthalpy at 298.15 K (Hartree): -350.188961
Free energy at 298.15 K (Hartree): -350.233648
Heat capacity at 298.15 K (cal/mol K): 36.27
Atomization energy at 0 K (kcal/mol): -2010.361878462
Atomization energy at 298.15 K (kcal/mol): -2023.879049831
Atomization enthalpy at 298.15 K (kcal/mol): -2036.327573373
Atomization free energy at 298.15 K (kcal/mol): -1864.905919771