Molecule SMILES: OCC1(O)CCCC1O
Rotational constants A, B, C (GHz): 2.47751, 1.36171, 1.15382
Dipole moment mu (Debye): 1.3657
Isotropic polarizability alpha (Bohr^3): 73.66
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 1166.3429
Zero-point vibrational energy (Hartree): 0.182048
Internal energy at 0 K (Hartree): -461.368899
Internal energy at 298.15 K (Hartree): -461.359135
Enthalpy at 298.15 K (Hartree): -461.358191
Free energy at 298.15 K (Hartree): -461.403538
Heat capacity at 298.15 K (cal/mol K): 36.803
Atomization energy at 0 K (kcal/mol): -1939.7897062861
Atomization energy at 298.15 K (kcal/mol): -1952.326081088
Atomization enthalpy at 298.15 K (kcal/mol): -1964.180981116
Atomization free energy at 298.15 K (kcal/mol): -1798.3880832441