Molecule SMILES: CC12CN3C(CC1)C23
Rotational constants A, B, C (GHz): 3.37597, 2.38261, 1.87095
Dipole moment mu (Debye): 1.8363
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 799.7861
Zero-point vibrational energy (Hartree): 0.167821
Internal energy at 0 K (Hartree): -327.897904
Internal energy at 298.15 K (Hartree): -327.891245
Enthalpy at 298.15 K (Hartree): -327.890301
Free energy at 298.15 K (Hartree): -327.928115
Heat capacity at 298.15 K (cal/mol K): 27.53
Atomization energy at 0 K (kcal/mol): -1809.507542724
Atomization energy at 298.15 K (kcal/mol): -1822.2158549921
Atomization enthalpy at 298.15 K (kcal/mol): -1832.885390519
Atomization free energy at 298.15 K (kcal/mol): -1681.599873218