Molecule SMILES: COCC1CCC1CO
Rotational constants A, B, C (GHz): 2.9185, 0.83328, 0.70435
Dipole moment mu (Debye): 2.0713
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1670.7829
Zero-point vibrational energy (Hartree): 0.204585
Internal energy at 0 K (Hartree): -425.394525
Internal energy at 298.15 K (Hartree): -425.384089
Enthalpy at 298.15 K (Hartree): -425.383145
Free energy at 298.15 K (Hartree): -425.43062
Heat capacity at 298.15 K (cal/mol K): 37.374
Atomization energy at 0 K (kcal/mol): -2092.2034847691
Atomization energy at 298.15 K (kcal/mol): -2106.0959065201
Atomization enthalpy at 298.15 K (kcal/mol): -2119.136798558
Atomization free energy at 298.15 K (kcal/mol): -1938.6005767311