Molecule SMILES: CCC1OC(CC)C1=O
Rotational constants A, B, C (GHz): 2.15783, 1.15503, 0.85146
Dipole moment mu (Debye): 1.2009
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1456.4898
Zero-point vibrational energy (Hartree): 0.179981
Internal energy at 0 K (Hartree): -424.239277
Internal energy at 298.15 K (Hartree): -424.229134
Enthalpy at 298.15 K (Hartree): -424.228189
Free energy at 298.15 K (Hartree): -424.27521
Heat capacity at 298.15 K (cal/mol K): 36.076
Atomization energy at 0 K (kcal/mol): -1995.1265874511
Atomization energy at 298.15 K (kcal/mol): -2007.425763851
Atomization enthalpy at 298.15 K (kcal/mol): -2019.28003637
Atomization free energy at 298.15 K (kcal/mol): -1854.792984727