Molecule SMILES: CC(=O)CCC1CCO1
Rotational constants A, B, C (GHz): 4.48394, 0.68634, 0.63549
Dipole moment mu (Debye): 1.8234
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1800.3241
Zero-point vibrational energy (Hartree): 0.18018
Internal energy at 0 K (Hartree): -424.23434
Internal energy at 298.15 K (Hartree): -424.224134
Enthalpy at 298.15 K (Hartree): -424.22319
Free energy at 298.15 K (Hartree): -424.272143
Heat capacity at 298.15 K (cal/mol K): 35.176
Atomization energy at 0 K (kcal/mol): -1992.028575518
Atomization energy at 298.15 K (kcal/mol): -2004.2882188511
Atomization enthalpy at 298.15 K (kcal/mol): -2016.143118879
Atomization free energy at 298.15 K (kcal/mol): -1852.8684146241