Molecule SMILES: CC12CN3C1CC3(C)C2
Rotational constants A, B, C (GHz): 3.09161, 1.47303, 1.46336
Dipole moment mu (Debye): 1.5468
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1060.6077
Zero-point vibrational energy (Hartree): 0.195366
Internal energy at 0 K (Hartree): -367.178548
Internal energy at 298.15 K (Hartree): -367.170553
Enthalpy at 298.15 K (Hartree): -367.169608
Free energy at 298.15 K (Hartree): -367.210247
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -2081.423507658
Atomization energy at 298.15 K (kcal/mol): -2095.959753643
Atomization enthalpy at 298.15 K (kcal/mol): -2108.407022167
Atomization free energy at 298.15 K (kcal/mol): -1931.951491367