Molecule SMILES: OC1COCCC1=O
Rotational constants A, B, C (GHz): 3.09353, 2.09665, 1.36293
Dipole moment mu (Debye): 2.2012
Isotropic polarizability alpha (Bohr^3): 60.9
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 879.9704
Zero-point vibrational energy (Hartree): 0.131526
Internal energy at 0 K (Hartree): -420.898636
Internal energy at 298.15 K (Hartree): -420.891519
Enthalpy at 298.15 K (Hartree): -420.890575
Free energy at 298.15 K (Hartree): -420.929932
Heat capacity at 298.15 K (cal/mol K): 27.152
Atomization energy at 0 K (kcal/mol): -1549.2287321951
Atomization energy at 298.15 K (kcal/mol): -1558.982732091
Atomization enthalpy at 298.15 K (kcal/mol): -1567.873279603
Atomization free energy at 298.15 K (kcal/mol): -1441.598388515