Molecule SMILES: CCCCc1cnn[nH]1
Rotational constants A, B, C (GHz): 5.41573, 0.65289, 0.62922
Dipole moment mu (Debye): 5.0546
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1821.2036
Zero-point vibrational energy (Hartree): 0.172201
Internal energy at 0 K (Hartree): -399.341984
Internal energy at 298.15 K (Hartree): -399.332772
Enthalpy at 298.15 K (Hartree): -399.331828
Free energy at 298.15 K (Hartree): -399.377621
Heat capacity at 298.15 K (cal/mol K): 32.805
Atomization energy at 0 K (kcal/mol): -1886.7727258941
Atomization energy at 298.15 K (kcal/mol): -1898.7669329201
Atomization enthalpy at 298.15 K (kcal/mol): -1910.028836943
Atomization free energy at 298.15 K (kcal/mol): -1752.5265879791