Molecule SMILES: CCC1COC1CCO
Rotational constants A, B, C (GHz): 2.94447, 0.80172, 0.67693
Dipole moment mu (Debye): 1.0077
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1733.0273
Zero-point vibrational energy (Hartree): 0.204481
Internal energy at 0 K (Hartree): -425.406223
Internal energy at 298.15 K (Hartree): -425.395584
Enthalpy at 298.15 K (Hartree): -425.39464
Free energy at 298.15 K (Hartree): -425.443491
Heat capacity at 298.15 K (cal/mol K): 37.494
Atomization energy at 0 K (kcal/mol): -2099.5440850511
Atomization energy at 298.15 K (kcal/mol): -2113.309122475
Atomization enthalpy at 298.15 K (kcal/mol): -2126.350014513
Atomization free energy at 298.15 K (kcal/mol): -1946.67724507