Molecule SMILES: C1CC11OCCC11CN1
Rotational constants A, B, C (GHz): 2.15172, 1.99829, 1.28762
Dipole moment mu (Debye): 1.1611
Isotropic polarizability alpha (Bohr^3): 78.53
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1045.5107
Zero-point vibrational energy (Hartree): 0.171989
Internal energy at 0 K (Hartree): -403.109079
Internal energy at 298.15 K (Hartree): -403.101054
Enthalpy at 298.15 K (Hartree): -403.10011
Free energy at 298.15 K (Hartree): -403.141737
Heat capacity at 298.15 K (cal/mol K): 31.799
Atomization energy at 0 K (kcal/mol): -1901.4978520881
Atomization energy at 298.15 K (kcal/mol): -1914.237539806
Atomization enthalpy at 298.15 K (kcal/mol): -1925.499443829
Atomization free energy at 298.15 K (kcal/mol): -1765.742555028