Molecule SMILES: CCC12NC3(C)C1OC23
Rotational constants A, B, C (GHz): 3.26897, 1.29728, 1.10292
Dipole moment mu (Debye): 1.4174
Isotropic polarizability alpha (Bohr^3): 79.26
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1189.058
Zero-point vibrational energy (Hartree): 0.169461
Internal energy at 0 K (Hartree): -403.04849
Internal energy at 298.15 K (Hartree): -403.039823
Enthalpy at 298.15 K (Hartree): -403.038879
Free energy at 298.15 K (Hartree): -403.081631
Heat capacity at 298.15 K (cal/mol K): 33.395
Atomization energy at 0 K (kcal/mol): -1863.4777092871
Atomization energy at 298.15 K (kcal/mol): -1875.8145362271
Atomization enthalpy at 298.15 K (kcal/mol): -1887.07644025
Atomization free energy at 298.15 K (kcal/mol): -1728.0254990741