Molecule SMILES: CC12C3C4N1C4(C)C23
Rotational constants A, B, C (GHz): 4.48502, 1.87952, 1.7672
Dipole moment mu (Debye): 1.6868
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2824
Electronic spatial extent r2 (Bohr^2): 830.7978
Zero-point vibrational energy (Hartree): 0.140998
Internal energy at 0 K (Hartree): -326.618402
Internal energy at 298.15 K (Hartree): -326.611242
Enthalpy at 298.15 K (Hartree): -326.610297
Free energy at 298.15 K (Hartree): -326.649189
Heat capacity at 298.15 K (cal/mol K): 28.107
Atomization energy at 0 K (kcal/mol): -1634.46014212
Atomization energy at 298.15 K (kcal/mol): -1645.0769668911
Atomization enthalpy at 298.15 K (kcal/mol): -1654.559882899
Atomization free energy at 298.15 K (kcal/mol): -1520.28487957