Molecule SMILES: CCc1cncnn1
Rotational constants A, B, C (GHz): 4.87885, 1.55761, 1.29735
Dipole moment mu (Debye): 2.7102
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.071
HOMO-LUMO gap (Hartree): 0.1641
Electronic spatial extent r2 (Bohr^2): 943.5754
Zero-point vibrational energy (Hartree): 0.12031
Internal energy at 0 K (Hartree): -358.859587
Internal energy at 298.15 K (Hartree): -358.852472
Enthalpy at 298.15 K (Hartree): -358.851528
Free energy at 298.15 K (Hartree): -358.89192
Heat capacity at 298.15 K (cal/mol K): 25.43
Atomization energy at 0 K (kcal/mol): -1488.597557597
Atomization energy at 298.15 K (kcal/mol): -1497.464259767
Atomization enthalpy at 298.15 K (kcal/mol): -1505.761811274
Atomization free energy at 298.15 K (kcal/mol): -1388.1471718951