Molecule SMILES: CCc1cnn[nH]1
Rotational constants A, B, C (GHz): 7.11252, 1.87822, 1.63886
Dipole moment mu (Debye): 4.871
Isotropic polarizability alpha (Bohr^3): 58.79
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 762.3412
Zero-point vibrational energy (Hartree): 0.115437
Internal energy at 0 K (Hartree): -320.764569
Internal energy at 298.15 K (Hartree): -320.758051
Enthalpy at 298.15 K (Hartree): -320.757107
Free energy at 298.15 K (Hartree): -320.795711
Heat capacity at 298.15 K (cal/mol K): 23.043
Atomization energy at 0 K (kcal/mol): -1332.820958383
Atomization energy at 298.15 K (kcal/mol): -1341.1731031731
Atomization enthalpy at 298.15 K (kcal/mol): -1348.878286184
Atomization free energy at 298.15 K (kcal/mol): -1240.750327867