Molecule SMILES: CCC1(CO)CC2OC12
Rotational constants A, B, C (GHz): 2.20481, 1.47734, 1.07497
Dipole moment mu (Debye): 0.9551
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1197.8491
Zero-point vibrational energy (Hartree): 0.181032
Internal energy at 0 K (Hartree): -424.181531
Internal energy at 298.15 K (Hartree): -424.172104
Enthalpy at 298.15 K (Hartree): -424.17116
Free energy at 298.15 K (Hartree): -424.215757
Heat capacity at 298.15 K (cal/mol K): 35.496
Atomization energy at 0 K (kcal/mol): -1958.8904527371
Atomization energy at 298.15 K (kcal/mol): -1971.638925581
Atomization enthalpy at 298.15 K (kcal/mol): -1983.493825609
Atomization free energy at 298.15 K (kcal/mol): -1817.48569215