Molecule SMILES: CC12CN3CC(O)(C1)C23
Rotational constants A, B, C (GHz): 2.78578, 1.70104, 1.29822
Dipole moment mu (Debye): 2.3763
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1035.3683
Zero-point vibrational energy (Hartree): 0.170921
Internal energy at 0 K (Hartree): -403.090086
Internal energy at 298.15 K (Hartree): -403.082022
Enthalpy at 298.15 K (Hartree): -403.081078
Free energy at 298.15 K (Hartree): -403.122016
Heat capacity at 298.15 K (cal/mol K): 32.525
Atomization energy at 0 K (kcal/mol): -1889.579573651
Atomization energy at 298.15 K (kcal/mol): -1902.2947885181
Atomization enthalpy at 298.15 K (kcal/mol): -1913.556692541
Atomization free energy at 298.15 K (kcal/mol): -1753.367450039