Molecule SMILES: CCCc1ccn(c1)C
Rotational constants A, B, C (GHz): 4.9636, 0.73819, 0.68273
Dipole moment mu (Debye): 1.9543
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1752.7528
Zero-point vibrational energy (Hartree): 0.19443
Internal energy at 0 K (Hartree): -367.25774
Internal energy at 298.15 K (Hartree): -367.247787
Enthalpy at 298.15 K (Hartree): -367.246843
Free energy at 298.15 K (Hartree): -367.293723
Heat capacity at 298.15 K (cal/mol K): 35.945
Atomization energy at 0 K (kcal/mol): -2131.1172003861
Atomization energy at 298.15 K (kcal/mol): -2144.4247837491
Atomization enthalpy at 298.15 K (kcal/mol): -2156.872679782
Atomization free energy at 298.15 K (kcal/mol): -1984.3334326511