Molecule SMILES: CCC12NC1CC=C2
Rotational constants A, B, C (GHz): 4.32694, 1.59745, 1.36561
Dipole moment mu (Debye): 1.5866
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 976.0536
Zero-point vibrational energy (Hartree): 0.166687
Internal energy at 0 K (Hartree): -327.915354
Internal energy at 298.15 K (Hartree): -327.907803
Enthalpy at 298.15 K (Hartree): -327.906859
Free energy at 298.15 K (Hartree): -327.946982
Heat capacity at 298.15 K (cal/mol K): 29.495
Atomization energy at 0 K (kcal/mol): -1820.457574774
Atomization energy at 298.15 K (kcal/mol): -1832.606149014
Atomization enthalpy at 298.15 K (kcal/mol): -1843.275684541
Atomization free energy at 298.15 K (kcal/mol): -1693.439085521