Molecule SMILES: Cn1nccn1
Rotational constants A, B, C (GHz): 9.28884, 3.90083, 2.79631
Dipole moment mu (Debye): 0.4905
Isotropic polarizability alpha (Bohr^3): 47.91
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 460.0451
Zero-point vibrational energy (Hartree): 0.087299
Internal energy at 0 K (Hartree): -281.476967
Internal energy at 298.15 K (Hartree): -281.471735
Enthalpy at 298.15 K (Hartree): -281.470791
Free energy at 298.15 K (Hartree): -281.506215
Heat capacity at 298.15 K (cal/mol K): 17.47
Atomization energy at 0 K (kcal/mol): -1056.538785827
Atomization energy at 298.15 K (kcal/mol): -1063.03162145
Atomization enthalpy at 298.15 K (kcal/mol): -1068.958443955
Atomization free energy at 298.15 K (kcal/mol): -985.777733442