Molecule SMILES: CCC1CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.09183, 1.04748, 0.82716
Dipole moment mu (Debye): 2.1362
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1420.1942
Zero-point vibrational energy (Hartree): 0.181678
Internal energy at 0 K (Hartree): -424.265079
Internal energy at 298.15 K (Hartree): -424.255564
Enthalpy at 298.15 K (Hartree): -424.25462
Free energy at 298.15 K (Hartree): -424.299707
Heat capacity at 298.15 K (cal/mol K): 35.587
Atomization energy at 0 K (kcal/mol): -2011.3175746691
Atomization energy at 298.15 K (kcal/mol): -2024.0108267211
Atomization enthalpy at 298.15 K (kcal/mol): -2035.865726749
Atomization free energy at 298.15 K (kcal/mol): -1870.1650727001