Molecule SMILES: CN1C2CC11CCOC21
Rotational constants A, B, C (GHz): 2.54004, 1.88542, 1.6214
Dipole moment mu (Debye): 1.3213
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2022
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 950.0217
Zero-point vibrational energy (Hartree): 0.172046
Internal energy at 0 K (Hartree): -403.046069
Internal energy at 298.15 K (Hartree): -403.038481
Enthalpy at 298.15 K (Hartree): -403.037537
Free energy at 298.15 K (Hartree): -403.077835
Heat capacity at 298.15 K (cal/mol K): 30.624
Atomization energy at 0 K (kcal/mol): -1861.958509998
Atomization energy at 298.15 K (kcal/mol): -1874.972419149
Atomization enthalpy at 298.15 K (kcal/mol): -1886.234323172
Atomization free energy at 298.15 K (kcal/mol): -1725.64347491