Molecule SMILES: CC12CN3CC3C1O2
Rotational constants A, B, C (GHz): 4.44592, 1.97112, 1.6923
Dipole moment mu (Debye): 1.3237
Isotropic polarizability alpha (Bohr^3): 66.88
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 813.2162
Zero-point vibrational energy (Hartree): 0.143105
Internal energy at 0 K (Hartree): -363.826137
Internal energy at 298.15 K (Hartree): -363.819437
Enthalpy at 298.15 K (Hartree): -363.818493
Free energy at 298.15 K (Hartree): -363.856543
Heat capacity at 298.15 K (cal/mol K): 26.799
Atomization energy at 0 K (kcal/mol): -1628.139871472
Atomization energy at 298.15 K (kcal/mol): -1639.044722874
Atomization enthalpy at 298.15 K (kcal/mol): -1648.528266391
Atomization free energy at 298.15 K (kcal/mol): -1513.469504321