Molecule SMILES: OCC1(CC1O)C1CO1
Rotational constants A, B, C (GHz): 2.10054, 1.46159, 1.01081
Dipole moment mu (Debye): 1.7321
Isotropic polarizability alpha (Bohr^3): 71.55
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1206.4489
Zero-point vibrational energy (Hartree): 0.157047
Internal energy at 0 K (Hartree): -460.107198
Internal energy at 298.15 K (Hartree): -460.097603
Enthalpy at 298.15 K (Hartree): -460.096659
Free energy at 298.15 K (Hartree): -460.141912
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -1775.9125933911
Atomization energy at 298.15 K (kcal/mol): -1786.7779117261
Atomization enthalpy at 298.15 K (kcal/mol): -1797.446819744
Atomization free energy at 298.15 K (kcal/mol): -1647.928995296