Molecule SMILES: OCC1CCC1=O
Rotational constants A, B, C (GHz): 4.31724, 2.30128, 1.60851
Dipole moment mu (Debye): 3.2842
Isotropic polarizability alpha (Bohr^3): 57.44
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0302
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 758.8772
Zero-point vibrational energy (Hartree): 0.124721
Internal energy at 0 K (Hartree): -345.65887
Internal energy at 298.15 K (Hartree): -345.651862
Enthalpy at 298.15 K (Hartree): -345.650918
Free energy at 298.15 K (Hartree): -345.690104
Heat capacity at 298.15 K (cal/mol K): 25.415
Atomization energy at 0 K (kcal/mol): -1439.297313012
Atomization energy at 298.15 K (kcal/mol): -1448.2311586451
Atomization enthalpy at 298.15 K (kcal/mol): -1456.529337661
Atomization free energy at 298.15 K (kcal/mol): -1341.0112058511