Molecule SMILES: Cn1cnc(n1)CCO
Rotational constants A, B, C (GHz): 5.53122, 0.77528, 0.71659
Dipole moment mu (Debye): 3.4653
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1577.4627
Zero-point vibrational energy (Hartree): 0.148553
Internal energy at 0 K (Hartree): -435.291112
Internal energy at 298.15 K (Hartree): -435.281831
Enthalpy at 298.15 K (Hartree): -435.280886
Free energy at 298.15 K (Hartree): -435.326544
Heat capacity at 298.15 K (cal/mol K): 32
Atomization energy at 0 K (kcal/mol): -1718.516855197
Atomization energy at 298.15 K (kcal/mol): -1728.6900311051
Atomization enthalpy at 298.15 K (kcal/mol): -1738.765315609
Atomization free energy at 298.15 K (kcal/mol): -1597.257016037