Molecule SMILES: Cn1cnc2c1c[nH]c2
Rotational constants A, B, C (GHz): 3.39984, 1.66682, 1.12642
Dipole moment mu (Debye): 3.6856
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.1792
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1030.3792
Zero-point vibrational energy (Hartree): 0.127978
Internal energy at 0 K (Hartree): -396.969897
Internal energy at 298.15 K (Hartree): -396.962578
Enthalpy at 298.15 K (Hartree): -396.961634
Free energy at 298.15 K (Hartree): -397.001615
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1653.970024439
Atomization energy at 298.15 K (kcal/mol): -1663.597895026
Atomization enthalpy at 298.15 K (kcal/mol): -1672.487815029
Atomization free energy at 298.15 K (kcal/mol): -1544.006602297