Molecule SMILES: CCC1COC(=O)C1O
Rotational constants A, B, C (GHz): 3.2882, 1.11871, 0.92166
Dipole moment mu (Debye): 3.3402
Isotropic polarizability alpha (Bohr^3): 71.32
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1292.1959
Zero-point vibrational energy (Hartree): 0.15935
Internal energy at 0 K (Hartree): -460.207687
Internal energy at 298.15 K (Hartree): -460.19861
Enthalpy at 298.15 K (Hartree): -460.197666
Free energy at 298.15 K (Hartree): -460.24185
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -1838.9703452921
Atomization energy at 298.15 K (kcal/mol): -1850.160713289
Atomization enthalpy at 298.15 K (kcal/mol): -1860.8296213071
Atomization free energy at 298.15 K (kcal/mol): -1710.640989738