Molecule SMILES: c1c([nH]nn1)CC2CC2
Rotational constants A, B, C (GHz): 4.82774, 0.87871, 0.84
Dipole moment mu (Debye): 4.8993
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1399.4221
Zero-point vibrational energy (Hartree): 0.149867
Internal energy at 0 K (Hartree): -398.117033
Internal energy at 298.15 K (Hartree): -398.109017
Enthalpy at 298.15 K (Hartree): -398.108073
Free energy at 298.15 K (Hartree): -398.151186
Heat capacity at 298.15 K (cal/mol K): 29.566
Atomization energy at 0 K (kcal/mol): -1745.9565687491
Atomization energy at 298.15 K (kcal/mol): -1756.9241710511
Atomization enthalpy at 298.15 K (kcal/mol): -1767.000083064
Atomization free energy at 298.15 K (kcal/mol): -1624.1501692501