Molecule SMILES: OCC1CCC1CO
Rotational constants A, B, C (GHz): 3.58907, 1.21947, 0.99502
Dipole moment mu (Debye): 2.4304
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1194.7117
Zero-point vibrational energy (Hartree): 0.176524
Internal energy at 0 K (Hartree): -386.113212
Internal energy at 298.15 K (Hartree): -386.104096
Enthalpy at 298.15 K (Hartree): -386.103152
Free energy at 298.15 K (Hartree): -386.147101
Heat capacity at 298.15 K (cal/mol K): 33.047
Atomization energy at 0 K (kcal/mol): -1819.867716314
Atomization energy at 298.15 K (kcal/mol): -1831.922164204
Atomization enthalpy at 298.15 K (kcal/mol): -1843.184695736
Atomization free energy at 298.15 K (kcal/mol): -1687.3786035991