Molecule SMILES: OCC1(CCC1O)C=O
Rotational constants A, B, C (GHz): 2.2683, 1.2613, 1.20101
Dipole moment mu (Debye): 2.9875
Isotropic polarizability alpha (Bohr^3): 72.2
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1163.6222
Zero-point vibrational energy (Hartree): 0.157687
Internal energy at 0 K (Hartree): -460.153033
Internal energy at 298.15 K (Hartree): -460.143692
Enthalpy at 298.15 K (Hartree): -460.142748
Free energy at 298.15 K (Hartree): -460.187132
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1804.6744684061
Atomization energy at 298.15 K (kcal/mol): -1815.699174027
Atomization enthalpy at 298.15 K (kcal/mol): -1826.368082045
Atomization free energy at 298.15 K (kcal/mol): -1676.3049522761