Molecule SMILES: CN1C2CC(CCO)C12
Rotational constants A, B, C (GHz): 3.29498, 0.88792, 0.80775
Dipole moment mu (Debye): 2.1156
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1500.47
Zero-point vibrational energy (Hartree): 0.193726
Internal energy at 0 K (Hartree): -404.287361
Internal energy at 298.15 K (Hartree): -404.277823
Enthalpy at 298.15 K (Hartree): -404.276879
Free energy at 298.15 K (Hartree): -404.322069
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -2013.028791712
Atomization energy at 298.15 K (kcal/mol): -2026.5961638011
Atomization enthalpy at 298.15 K (kcal/mol): -2039.044059834
Atomization free energy at 298.15 K (kcal/mol): -1865.18892633