Molecule SMILES: CCC1CC(C)(O)C1=O
Rotational constants A, B, C (GHz): 2.98687, 1.06415, 0.9623
Dipole moment mu (Debye): 2.1401
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1352.5111
Zero-point vibrational energy (Hartree): 0.179502
Internal energy at 0 K (Hartree): -424.24403
Internal energy at 298.15 K (Hartree): -424.233691
Enthalpy at 298.15 K (Hartree): -424.232747
Free energy at 298.15 K (Hartree): -424.27934
Heat capacity at 298.15 K (cal/mol K): 37.66
Atomization energy at 0 K (kcal/mol): -1998.1091377281
Atomization energy at 298.15 K (kcal/mol): -2010.2853223641
Atomization enthalpy at 298.15 K (kcal/mol): -2022.1402223921
Atomization free energy at 298.15 K (kcal/mol): -1857.3845968971