Molecule SMILES: Cc1cn(cn1)C
Rotational constants A, B, C (GHz): 7.22374, 2.01491, 1.60711
Dipole moment mu (Debye): 3.5741
Isotropic polarizability alpha (Bohr^3): 63.83
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): 0.0367
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 777.9635
Zero-point vibrational energy (Hartree): 0.12626
Internal energy at 0 K (Hartree): -304.743934
Internal energy at 298.15 K (Hartree): -304.736809
Enthalpy at 298.15 K (Hartree): -304.735865
Free energy at 298.15 K (Hartree): -304.775338
Heat capacity at 298.15 K (cal/mol K): 24.914
Atomization energy at 0 K (kcal/mol): -1468.476481512
Atomization energy at 298.15 K (kcal/mol): -1477.336908592
Atomization enthalpy at 298.15 K (kcal/mol): -1485.635087608
Atomization free energy at 298.15 K (kcal/mol): -1370.192884387