Molecule SMILES: OCC1C2C1C1CCC21
Rotational constants A, B, C (GHz): 3.61048, 1.06339, 1.01427
Dipole moment mu (Debye): 1.3356
Isotropic polarizability alpha (Bohr^3): 82.05
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1277.9489
Zero-point vibrational energy (Hartree): 0.183538
Internal energy at 0 K (Hartree): -387.026507
Internal energy at 298.15 K (Hartree): -387.018304
Enthalpy at 298.15 K (Hartree): -387.017359
Free energy at 298.15 K (Hartree): -387.059319
Heat capacity at 298.15 K (cal/mol K): 32.457
Atomization energy at 0 K (kcal/mol): -1998.287350284
Atomization energy at 298.15 K (kcal/mol): -2011.8045216531
Atomization enthalpy at 298.15 K (kcal/mol): -2023.658794172
Atomization free energy at 298.15 K (kcal/mol): -1856.251315643