Molecule SMILES: c1cnn2c1CC=C2
Rotational constants A, B, C (GHz): 5.19542, 2.23626, 1.57855
Dipole moment mu (Debye): 2.6845
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 758.6824
Zero-point vibrational energy (Hartree): 0.111033
Internal energy at 0 K (Hartree): -341.6124
Internal energy at 298.15 K (Hartree): -341.606829
Enthalpy at 298.15 K (Hartree): -341.605885
Free energy at 298.15 K (Hartree): -341.641875
Heat capacity at 298.15 K (cal/mol K): 22.286
Atomization energy at 0 K (kcal/mol): -1482.432281672
Atomization energy at 298.15 K (kcal/mol): -1491.379932503
Atomization enthalpy at 298.15 K (kcal/mol): -1499.084488005
Atomization free energy at 298.15 K (kcal/mol): -1387.1820630531