Molecule SMILES: CCC1(CO)OCC1O
Rotational constants A, B, C (GHz): 1.9565, 1.56719, 1.07323
Dipole moment mu (Debye): 3.3289
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1208.2972
Zero-point vibrational energy (Hartree): 0.180632
Internal energy at 0 K (Hartree): -461.338702
Internal energy at 298.15 K (Hartree): -461.328583
Enthalpy at 298.15 K (Hartree): -461.327639
Free energy at 298.15 K (Hartree): -461.373907
Heat capacity at 298.15 K (cal/mol K): 37.097
Atomization energy at 0 K (kcal/mol): -1920.8408170131
Atomization energy at 298.15 K (kcal/mol): -1933.15442612
Atomization enthalpy at 298.15 K (kcal/mol): -1945.009326148
Atomization free energy at 298.15 K (kcal/mol): -1779.794364065