Molecule SMILES: CC12CN3C(CC13)CO2
Rotational constants A, B, C (GHz): 2.76126, 1.85113, 1.68933
Dipole moment mu (Debye): 0.4045
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 930.3488
Zero-point vibrational energy (Hartree): 0.173186
Internal energy at 0 K (Hartree): -403.105016
Internal energy at 298.15 K (Hartree): -403.097955
Enthalpy at 298.15 K (Hartree): -403.097011
Free energy at 298.15 K (Hartree): -403.135845
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1898.948283021
Atomization energy at 298.15 K (kcal/mol): -1912.2928894151
Atomization enthalpy at 298.15 K (kcal/mol): -1923.554793438
Atomization free energy at 298.15 K (kcal/mol): -1762.0452720001