Molecule SMILES: CCC(C)C1=CNN=C1
Rotational constants A, B, C (GHz): 3.6951, 0.88655, 0.86403
Dipole moment mu (Debye): 2.2217
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1465.3916
Zero-point vibrational energy (Hartree): 0.183954
Internal energy at 0 K (Hartree): -383.301817
Internal energy at 298.15 K (Hartree): -383.292463
Enthalpy at 298.15 K (Hartree): -383.291519
Free energy at 298.15 K (Hartree): -383.336748
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -2010.1717432351
Atomization energy at 298.15 K (kcal/mol): -2022.9660242361
Atomization enthalpy at 298.15 K (kcal/mol): -2034.820924264
Atomization free energy at 298.15 K (kcal/mol): -1869.1052099991