Molecule SMILES: COC=NCC1CCC1
Rotational constants A, B, C (GHz): 3.65456, 0.73438, 0.64437
Dipole moment mu (Debye): 2.8837
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1789.9028
Zero-point vibrational energy (Hartree): 0.193117
Internal energy at 0 K (Hartree): -404.326682
Internal energy at 298.15 K (Hartree): -404.316498
Enthalpy at 298.15 K (Hartree): -404.315554
Free energy at 298.15 K (Hartree): -404.36328
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -2037.703073101
Atomization energy at 298.15 K (kcal/mol): -2050.8650743761
Atomization enthalpy at 298.15 K (kcal/mol): -2063.312970409
Atomization free energy at 298.15 K (kcal/mol): -1891.049199729