Molecule SMILES: CCC1OC1CCO
Rotational constants A, B, C (GHz): 4.81696, 0.86069, 0.81063
Dipole moment mu (Debye): 0.8016
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1473.0992
Zero-point vibrational energy (Hartree): 0.175237
Internal energy at 0 K (Hartree): -386.119802
Internal energy at 298.15 K (Hartree): -386.110201
Enthalpy at 298.15 K (Hartree): -386.109257
Free energy at 298.15 K (Hartree): -386.154973
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1824.0030006241
Atomization energy at 298.15 K (kcal/mol): -1835.753106649
Atomization enthalpy at 298.15 K (kcal/mol): -1847.015638181
Atomization free energy at 298.15 K (kcal/mol): -1692.318354447