Molecule SMILES: c1cncnc1C2CC2
Rotational constants A, B, C (GHz): 4.52552, 1.13403, 0.97648
Dipole moment mu (Debye): 2.8417
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1203.6514
Zero-point vibrational energy (Hartree): 0.139156
Internal energy at 0 K (Hartree): -380.914634
Internal energy at 298.15 K (Hartree): -380.907412
Enthalpy at 298.15 K (Hartree): -380.906467
Free energy at 298.15 K (Hartree): -380.946811
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1767.896165916
Atomization energy at 298.15 K (kcal/mol): -1778.4740851291
Atomization enthalpy at 298.15 K (kcal/mol): -1787.956373628
Atomization free energy at 298.15 K (kcal/mol): -1651.8433964381