Molecule SMILES: OCCC1C(O)C1O
Rotational constants A, B, C (GHz): 3.64845, 1.12041, 1.0483
Dipole moment mu (Debye): 2.0643
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1173.192
Zero-point vibrational energy (Hartree): 0.152293
Internal energy at 0 K (Hartree): -422.040679
Internal energy at 298.15 K (Hartree): -422.031543
Enthalpy at 298.15 K (Hartree): -422.030599
Free energy at 298.15 K (Hartree): -422.074944
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1638.0193731681
Atomization energy at 298.15 K (kcal/mol): -1648.2835378811
Atomization enthalpy at 298.15 K (kcal/mol): -1658.360077403
Atomization free energy at 298.15 K (kcal/mol): -1518.881141937