Molecule SMILES: OCC1CC1CC1CO1
Rotational constants A, B, C (GHz): 4.96129, 0.6513, 0.61787
Dipole moment mu (Debye): 2.5225
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1814.0182
Zero-point vibrational energy (Hartree): 0.181315
Internal energy at 0 K (Hartree): -424.178292
Internal energy at 298.15 K (Hartree): -424.168513
Enthalpy at 298.15 K (Hartree): -424.167569
Free energy at 298.15 K (Hartree): -424.214218
Heat capacity at 298.15 K (cal/mol K): 35.202
Atomization energy at 0 K (kcal/mol): -1956.8579510861
Atomization energy at 298.15 K (kcal/mol): -1969.3855407621
Atomization enthalpy at 298.15 K (kcal/mol): -1981.24044079
Atomization free energy at 298.15 K (kcal/mol): -1816.519955799