Molecule SMILES: CCC(C)C1=CC=NN1
Rotational constants A, B, C (GHz): 3.68024, 0.91318, 0.88797
Dipole moment mu (Debye): 2.7815
Isotropic polarizability alpha (Bohr^3): 84.79
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1439.4469
Zero-point vibrational energy (Hartree): 0.183946
Internal energy at 0 K (Hartree): -383.304476
Internal energy at 298.15 K (Hartree): -383.295091
Enthalpy at 298.15 K (Hartree): -383.294147
Free energy at 298.15 K (Hartree): -383.339594
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -2011.8402896661
Atomization energy at 298.15 K (kcal/mol): -2024.6151178881
Atomization enthalpy at 298.15 K (kcal/mol): -2036.470017916
Atomization free energy at 298.15 K (kcal/mol): -1870.891100613