Molecule SMILES: CCCc1cnn(n1)C
Rotational constants A, B, C (GHz): 4.72995, 0.79096, 0.72198
Dipole moment mu (Debye): 0.4088
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1641.601
Zero-point vibrational energy (Hartree): 0.171679
Internal energy at 0 K (Hartree): -399.350499
Internal energy at 298.15 K (Hartree): -399.340823
Enthalpy at 298.15 K (Hartree): -399.339879
Free energy at 298.15 K (Hartree): -399.38803
Heat capacity at 298.15 K (cal/mol K): 33.282
Atomization energy at 0 K (kcal/mol): -1892.115965029
Atomization energy at 298.15 K (kcal/mol): -1903.819007879
Atomization enthalpy at 298.15 K (kcal/mol): -1915.080911902
Atomization free energy at 298.15 K (kcal/mol): -1759.0583291601