Molecule SMILES: OCC1OC11CCC1=O
Rotational constants A, B, C (GHz): 3.56248, 0.99114, 0.87152
Dipole moment mu (Debye): 3.1303
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1329.0707
Zero-point vibrational energy (Hartree): 0.133753
Internal energy at 0 K (Hartree): -458.939488
Internal energy at 298.15 K (Hartree): -458.930642
Enthalpy at 298.15 K (Hartree): -458.929697
Free energy at 298.15 K (Hartree): -458.973846
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1671.0156789151
Atomization energy at 298.15 K (kcal/mol): -1680.573896003
Atomization enthalpy at 298.15 K (kcal/mol): -1690.056184502
Atomization free energy at 298.15 K (kcal/mol): -1556.179649388