Molecule SMILES: CC(=O)C1CCCOC1
Rotational constants A, B, C (GHz): 3.20619, 1.04753, 0.93493
Dipole moment mu (Debye): 1.8253
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1342.886
Zero-point vibrational energy (Hartree): 0.18297
Internal energy at 0 K (Hartree): -424.259522
Internal energy at 298.15 K (Hartree): -424.250427
Enthalpy at 298.15 K (Hartree): -424.249482
Free energy at 298.15 K (Hartree): -424.294501
Heat capacity at 298.15 K (cal/mol K): 33.751
Atomization energy at 0 K (kcal/mol): -2007.8305071561
Atomization energy at 298.15 K (kcal/mol): -2020.7873129881
Atomization enthalpy at 298.15 K (kcal/mol): -2032.641585507
Atomization free energy at 298.15 K (kcal/mol): -1866.8982608461