Molecule SMILES: CCC1(CCO1)C1CN1
Rotational constants A, B, C (GHz): 1.87901, 1.79786, 1.1781
Dipole moment mu (Debye): 2.6106
Isotropic polarizability alpha (Bohr^3): 80.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1168.0585
Zero-point vibrational energy (Hartree): 0.19448
Internal energy at 0 K (Hartree): -404.308967
Internal energy at 298.15 K (Hartree): -404.299676
Enthalpy at 298.15 K (Hartree): -404.298732
Free energy at 298.15 K (Hartree): -404.343134
Heat capacity at 298.15 K (cal/mol K): 34.909
Atomization energy at 0 K (kcal/mol): -2026.5867511661
Atomization energy at 298.15 K (kcal/mol): -2040.309117978
Atomization enthalpy at 298.15 K (kcal/mol): -2052.757014011
Atomization free energy at 298.15 K (kcal/mol): -1878.4074034151