Molecule SMILES: OCC1CC(O)C1
Rotational constants A, B, C (GHz): 6.95818, 1.37685, 1.26766
Dipole moment mu (Debye): 1.8343
Isotropic polarizability alpha (Bohr^3): 60.87
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3299
Electronic spatial extent r2 (Bohr^2): 947.1788
Zero-point vibrational energy (Hartree): 0.147771
Internal energy at 0 K (Hartree): -346.833271
Internal energy at 298.15 K (Hartree): -346.825496
Enthalpy at 298.15 K (Hartree): -346.824551
Free energy at 298.15 K (Hartree): -346.865288
Heat capacity at 298.15 K (cal/mol K): 28.311
Atomization energy at 0 K (kcal/mol): -1548.3928902071
Atomization energy at 298.15 K (kcal/mol): -1558.622541925
Atomization enthalpy at 298.15 K (kcal/mol): -1568.106085442
Atomization free energy at 298.15 K (kcal/mol): -1437.227160821