Molecule SMILES: OCC1CC1OC=O
Rotational constants A, B, C (GHz): 3.30912, 1.34327, 1.05097
Dipole moment mu (Debye): 3.8707
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1098.3887
Zero-point vibrational energy (Hartree): 0.129062
Internal energy at 0 K (Hartree): -420.872577
Internal energy at 298.15 K (Hartree): -420.864182
Enthalpy at 298.15 K (Hartree): -420.863237
Free energy at 298.15 K (Hartree): -420.906495
Heat capacity at 298.15 K (cal/mol K): 29.286
Atomization energy at 0 K (kcal/mol): -1532.876475164
Atomization energy at 298.15 K (kcal/mol): -1541.828518558
Atomization enthalpy at 298.15 K (kcal/mol): -1550.718438561
Atomization free energy at 298.15 K (kcal/mol): -1426.891460082