Molecule SMILES: OC1CCCOCC1O
Rotational constants A, B, C (GHz): 2.22053, 1.51941, 1.1466
Dipole moment mu (Debye): 2.0032
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1151.2635
Zero-point vibrational energy (Hartree): 0.183822
Internal energy at 0 K (Hartree): -461.359788
Internal energy at 298.15 K (Hartree): -461.3509
Enthalpy at 298.15 K (Hartree): -461.349956
Free energy at 298.15 K (Hartree): -461.39315
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -1934.0724717871
Atomization energy at 298.15 K (kcal/mol): -1947.158544473
Atomization enthalpy at 298.15 K (kcal/mol): -1959.013444501
Atomization free energy at 298.15 K (kcal/mol): -1791.8695197521