Molecule SMILES: OCCC1(O)CC1O
Rotational constants A, B, C (GHz): 3.24704, 1.20907, 1.03136
Dipole moment mu (Debye): 1.5959
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1168.8377
Zero-point vibrational energy (Hartree): 0.151159
Internal energy at 0 K (Hartree): -422.042951
Internal energy at 298.15 K (Hartree): -422.033639
Enthalpy at 298.15 K (Hartree): -422.032695
Free energy at 298.15 K (Hartree): -422.076883
Heat capacity at 298.15 K (cal/mol K): 33.997
Atomization energy at 0 K (kcal/mol): -1639.4450736161
Atomization energy at 298.15 K (kcal/mol): -1649.598796745
Atomization enthalpy at 298.15 K (kcal/mol): -1659.675336267
Atomization free energy at 298.15 K (kcal/mol): -1520.097881888