Molecule SMILES: CCc1cnn2c1CC2
Rotational constants A, B, C (GHz): 3.07007, 1.29533, 0.9854
Dipole moment mu (Debye): 2.901
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 1243.2422
Zero-point vibrational energy (Hartree): 0.161389
Internal energy at 0 K (Hartree): -382.062865
Internal energy at 298.15 K (Hartree): -382.054533
Enthalpy at 298.15 K (Hartree): -382.053589
Free energy at 298.15 K (Hartree): -382.096967
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1860.5698325811
Atomization energy at 298.15 K (kcal/mol): -1872.2283222921
Atomization enthalpy at 298.15 K (kcal/mol): -1882.89723031
Atomization free energy at 298.15 K (kcal/mol): -1732.3540561561