Molecule SMILES: OC1CCCOCC1=O
Rotational constants A, B, C (GHz): 2.3916, 1.52754, 1.02913
Dipole moment mu (Debye): 2.6781
Isotropic polarizability alpha (Bohr^3): 71.65
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1161.5369
Zero-point vibrational energy (Hartree): 0.159897
Internal energy at 0 K (Hartree): -460.183993
Internal energy at 298.15 K (Hartree): -460.175669
Enthalpy at 298.15 K (Hartree): -460.174725
Free energy at 298.15 K (Hartree): -460.217027
Heat capacity at 298.15 K (cal/mol K): 32.027
Atomization energy at 0 K (kcal/mol): -1824.1021470461
Atomization energy at 298.15 K (kcal/mol): -1835.7650293201
Atomization enthalpy at 298.15 K (kcal/mol): -1846.4339373381
Atomization free energy at 298.15 K (kcal/mol): -1695.064333831