Molecule SMILES: OCC1CCC1(O)CO
Rotational constants A, B, C (GHz): 3.16197, 0.99394, 0.90503
Dipole moment mu (Debye): 1.6606
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1362.1892
Zero-point vibrational energy (Hartree): 0.180822
Internal energy at 0 K (Hartree): -461.339086
Internal energy at 298.15 K (Hartree): -461.328974
Enthalpy at 298.15 K (Hartree): -461.328029
Free energy at 298.15 K (Hartree): -461.373987
Heat capacity at 298.15 K (cal/mol K): 37.562
Atomization energy at 0 K (kcal/mol): -1921.0817804691
Atomization energy at 298.15 K (kcal/mol): -1933.399782139
Atomization enthalpy at 298.15 K (kcal/mol): -1945.254054658
Atomization free energy at 298.15 K (kcal/mol): -1779.844564785