Molecule SMILES: C1CC1C12N3C4C3C1C24
Rotational constants A, B, C (GHz): 4.19164, 1.34087, 1.31199
Dipole moment mu (Debye): 1.6685
Isotropic polarizability alpha (Bohr^3): 78.65
HOMO energy (Hartree): -0.2139
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1033.038
Zero-point vibrational energy (Hartree): 0.147991
Internal energy at 0 K (Hartree): -364.672
Internal energy at 298.15 K (Hartree): -364.664925
Enthalpy at 298.15 K (Hartree): -364.663981
Free energy at 298.15 K (Hartree): -364.703811
Heat capacity at 298.15 K (cal/mol K): 28.43
Atomization energy at 0 K (kcal/mol): -1764.245318554
Atomization energy at 298.15 K (kcal/mol): -1775.804661843
Atomization enthalpy at 298.15 K (kcal/mol): -1785.880573856
Atomization free energy at 298.15 K (kcal/mol): -1641.585506815