Molecule SMILES: CC12CN3C1CC(O)C23
Rotational constants A, B, C (GHz): 2.59204, 1.73352, 1.42127
Dipole moment mu (Debye): 1.5855
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1007.5261
Zero-point vibrational energy (Hartree): 0.172134
Internal energy at 0 K (Hartree): -403.090886
Internal energy at 298.15 K (Hartree): -403.082999
Enthalpy at 298.15 K (Hartree): -403.082055
Free energy at 298.15 K (Hartree): -403.122834
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1890.081580851
Atomization energy at 298.15 K (kcal/mol): -1902.907864811
Atomization enthalpy at 298.15 K (kcal/mol): -1914.169768834
Atomization free energy at 298.15 K (kcal/mol): -1753.880752401