Molecule SMILES: c1cnccc1C2CC2
Rotational constants A, B, C (GHz): 4.43923, 1.09867, 0.94636
Dipole moment mu (Debye): 2.9161
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1247.4139
Zero-point vibrational energy (Hartree): 0.150942
Internal energy at 0 K (Hartree): -364.861195
Internal energy at 298.15 K (Hartree): -364.853872
Enthalpy at 298.15 K (Hartree): -364.852928
Free energy at 298.15 K (Hartree): -364.893449
Heat capacity at 298.15 K (cal/mol K): 28.58
Atomization energy at 0 K (kcal/mol): -1882.9668838091
Atomization energy at 298.15 K (kcal/mol): -1894.3706048661
Atomization enthalpy at 298.15 K (kcal/mol): -1904.446516879
Atomization free energy at 298.15 K (kcal/mol): -1760.5850585571