Molecule SMILES: CCn1ncc(n1)C
Rotational constants A, B, C (GHz): 5.0355, 1.3662, 1.18433
Dipole moment mu (Debye): 0.4441
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1063.2434
Zero-point vibrational energy (Hartree): 0.143269
Internal energy at 0 K (Hartree): -360.065514
Internal energy at 298.15 K (Hartree): -360.057329
Enthalpy at 298.15 K (Hartree): -360.056384
Free energy at 298.15 K (Hartree): -360.099462
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1617.475983526
Atomization energy at 298.15 K (kcal/mol): -1627.448356554
Atomization enthalpy at 298.15 K (kcal/mol): -1636.931272562
Atomization free energy at 298.15 K (kcal/mol): -1504.6680630871