Molecule SMILES: CCc1ncnn1C
Rotational constants A, B, C (GHz): 3.30019, 1.90376, 1.33397
Dipole moment mu (Debye): 3.342
Isotropic polarizability alpha (Bohr^3): 69.73
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 945.7373
Zero-point vibrational energy (Hartree): 0.143804
Internal energy at 0 K (Hartree): -360.080902
Internal energy at 298.15 K (Hartree): -360.072771
Enthalpy at 298.15 K (Hartree): -360.071827
Free energy at 298.15 K (Hartree): -360.114476
Heat capacity at 298.15 K (cal/mol K): 28.238
Atomization energy at 0 K (kcal/mol): -1627.132092018
Atomization energy at 298.15 K (kcal/mol): -1637.138350532
Atomization enthalpy at 298.15 K (kcal/mol): -1646.621894049
Atomization free energy at 298.15 K (kcal/mol): -1514.0894832131