Molecule SMILES: CN1CC(O)C11CC1
Rotational constants A, B, C (GHz): 2.6539, 2.16876, 1.4213
Dipole moment mu (Debye): 1.4334
Isotropic polarizability alpha (Bohr^3): 72.06
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 936.6498
Zero-point vibrational energy (Hartree): 0.164643
Internal energy at 0 K (Hartree): -365.014742
Internal energy at 298.15 K (Hartree): -365.006474
Enthalpy at 298.15 K (Hartree): -365.00553
Free energy at 298.15 K (Hartree): -365.047149
Heat capacity at 298.15 K (cal/mol K): 31.51
Atomization energy at 0 K (kcal/mol): -1746.148586503
Atomization energy at 298.15 K (kcal/mol): -1757.8466092811
Atomization enthalpy at 298.15 K (kcal/mol): -1768.516144808
Atomization free energy at 298.15 K (kcal/mol): -1619.362903089