Molecule SMILES: CCc1ccncn1
Rotational constants A, B, C (GHz): 4.93687, 1.52341, 1.26344
Dipole moment mu (Debye): 2.3519
Isotropic polarizability alpha (Bohr^3): 72.39
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 971.9973
Zero-point vibrational energy (Hartree): 0.133086
Internal energy at 0 K (Hartree): -342.848368
Internal energy at 298.15 K (Hartree): -342.841265
Enthalpy at 298.15 K (Hartree): -342.840321
Free energy at 298.15 K (Hartree): -342.880421
Heat capacity at 298.15 K (cal/mol K): 25.938
Atomization energy at 0 K (kcal/mol): -1630.16170547
Atomization energy at 298.15 K (kcal/mol): -1639.9251180011
Atomization enthalpy at 298.15 K (kcal/mol): -1648.815665513
Atomization free energy at 298.15 K (kcal/mol): -1523.158243281