Molecule SMILES: CCC1OC1C(O)C=O
Rotational constants A, B, C (GHz): 3.7941, 0.80755, 0.74964
Dipole moment mu (Debye): 1.847
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): -0.0422
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1561.2231
Zero-point vibrational energy (Hartree): 0.156152
Internal energy at 0 K (Hartree): -460.150011
Internal energy at 298.15 K (Hartree): -460.140169
Enthalpy at 298.15 K (Hartree): -460.139225
Free energy at 298.15 K (Hartree): -460.185914
Heat capacity at 298.15 K (cal/mol K): 34.851
Atomization energy at 0 K (kcal/mol): -1802.7781362081
Atomization energy at 298.15 K (kcal/mol): -1813.4884598201
Atomization enthalpy at 298.15 K (kcal/mol): -1824.1573678381
Atomization free energy at 298.15 K (kcal/mol): -1675.5406463141