Molecule SMILES: CCCc1c(n[nH]n1)C
Rotational constants A, B, C (GHz): 3.04214, 1.009, 0.81056
Dipole moment mu (Debye): 0.6308
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1464.564
Zero-point vibrational energy (Hartree): 0.171808
Internal energy at 0 K (Hartree): -399.356185
Internal energy at 298.15 K (Hartree): -399.346625
Enthalpy at 298.15 K (Hartree): -399.345681
Free energy at 298.15 K (Hartree): -399.391745
Heat capacity at 298.15 K (cal/mol K): 33.92
Atomization energy at 0 K (kcal/mol): -1895.683981203
Atomization energy at 298.15 K (kcal/mol): -1907.4598150971
Atomization enthalpy at 298.15 K (kcal/mol): -1918.72171912
Atomization free energy at 298.15 K (kcal/mol): -1761.3895250951