Molecule SMILES: CCCn1ccc(n1)N
Rotational constants A, B, C (GHz): 4.2529, 0.84548, 0.74628
Dipole moment mu (Debye): 1.5398
Isotropic polarizability alpha (Bohr^3): 83.91
HOMO energy (Hartree): -0.194
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1576.754
Zero-point vibrational energy (Hartree): 0.172529
Internal energy at 0 K (Hartree): -399.358185
Internal energy at 298.15 K (Hartree): -399.348859
Enthalpy at 298.15 K (Hartree): -399.347914
Free energy at 298.15 K (Hartree): -399.39309
Heat capacity at 298.15 K (cal/mol K): 34.32
Atomization energy at 0 K (kcal/mol): -1896.938999203
Atomization energy at 298.15 K (kcal/mol): -1908.8616702031
Atomization enthalpy at 298.15 K (kcal/mol): -1920.122946717
Atomization free energy at 298.15 K (kcal/mol): -1762.2335247