Molecule SMILES: C1COCCC1=O
Rotational constants A, B, C (GHz): 4.56213, 2.52613, 1.798
Dipole moment mu (Debye): 1.6996
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 697.6287
Zero-point vibrational energy (Hartree): 0.126637
Internal energy at 0 K (Hartree): -345.680086
Internal energy at 298.15 K (Hartree): -345.673864
Enthalpy at 298.15 K (Hartree): -345.67292
Free energy at 298.15 K (Hartree): -345.710251
Heat capacity at 298.15 K (cal/mol K): 23.335
Atomization energy at 0 K (kcal/mol): -1452.6105439561
Atomization energy at 298.15 K (kcal/mol): -1462.037611663
Atomization enthalpy at 298.15 K (kcal/mol): -1470.335790679
Atomization free energy at 298.15 K (kcal/mol): -1353.653629674