Molecule SMILES: C12C3C1N1C4C1C3C24
Rotational constants A, B, C (GHz): 4.15945, 3.10636, 2.89116
Dipole moment mu (Debye): 1.6072
Isotropic polarizability alpha (Bohr^3): 64.79
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 585.8616
Zero-point vibrational energy (Hartree): 0.122474
Internal energy at 0 K (Hartree): -325.44812
Internal energy at 298.15 K (Hartree): -325.443597
Enthalpy at 298.15 K (Hartree): -325.442653
Free energy at 298.15 K (Hartree): -325.476346
Heat capacity at 298.15 K (cal/mol K): 20.388
Atomization energy at 0 K (kcal/mol): -1527.949274496
Atomization energy at 298.15 K (kcal/mol): -1538.443735012
Atomization enthalpy at 298.15 K (kcal/mol): -1546.741286519
Atomization free energy at 298.15 K (kcal/mol): -1425.537923169