Molecule SMILES: COC1CCC11CN1
Rotational constants A, B, C (GHz): 3.30431, 1.66944, 1.2664
Dipole moment mu (Debye): 2.0671
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1015.8034
Zero-point vibrational energy (Hartree): 0.165382
Internal energy at 0 K (Hartree): -365.01235
Internal energy at 298.15 K (Hartree): -365.004154
Enthalpy at 298.15 K (Hartree): -365.00321
Free energy at 298.15 K (Hartree): -365.045126
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1744.6475849751
Atomization energy at 298.15 K (kcal/mol): -1756.3907884011
Atomization enthalpy at 298.15 K (kcal/mol): -1767.060323928
Atomization free energy at 298.15 K (kcal/mol): -1618.093452382