Molecule SMILES: CCn1c(cnn1)C
Rotational constants A, B, C (GHz): 3.1018, 1.98022, 1.33875
Dipole moment mu (Debye): 4.8987
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 943.8134
Zero-point vibrational energy (Hartree): 0.143019
Internal energy at 0 K (Hartree): -360.057154
Internal energy at 298.15 K (Hartree): -360.04912
Enthalpy at 298.15 K (Hartree): -360.048176
Free energy at 298.15 K (Hartree): -360.090019
Heat capacity at 298.15 K (cal/mol K): 28.576
Atomization energy at 0 K (kcal/mol): -1612.230008286
Atomization energy at 298.15 K (kcal/mol): -1622.297135173
Atomization enthalpy at 298.15 K (kcal/mol): -1631.78067869
Atomization free energy at 298.15 K (kcal/mol): -1498.7424956