Molecule SMILES: c1cnc-2noncc12
Rotational constants A, B, C (GHz): 4.08388, 1.72774, 1.2141
Dipole moment mu (Debye): 4.4518
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.1087
HOMO-LUMO gap (Hartree): 0.153
Electronic spatial extent r2 (Bohr^2): 904.2136
Zero-point vibrational energy (Hartree): 0.079728
Internal energy at 0 K (Hartree): -431.615339
Internal energy at 298.15 K (Hartree): -431.609557
Enthalpy at 298.15 K (Hartree): -431.608612
Free energy at 298.15 K (Hartree): -431.645461
Heat capacity at 298.15 K (cal/mol K): 22.813
Atomization energy at 0 K (kcal/mol): -1295.491075482
Atomization energy at 298.15 K (kcal/mol): -1302.528588917
Atomization enthalpy at 298.15 K (kcal/mol): -1309.045897391
Atomization free energy at 298.15 K (kcal/mol): -1211.012048848