Molecule SMILES: c1cnn(c1)CC2CC2
Rotational constants A, B, C (GHz): 4.63893, 0.97653, 0.89432
Dipole moment mu (Debye): 2.1552
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1341.8655
Zero-point vibrational energy (Hartree): 0.161855
Internal energy at 0 K (Hartree): -382.077215
Internal energy at 298.15 K (Hartree): -382.069211
Enthalpy at 298.15 K (Hartree): -382.068266
Free energy at 298.15 K (Hartree): -382.111011
Heat capacity at 298.15 K (cal/mol K): 30.068
Atomization energy at 0 K (kcal/mol): -1869.5745867311
Atomization energy at 298.15 K (kcal/mol): -1881.4388993941
Atomization enthalpy at 298.15 K (kcal/mol): -1892.107179903
Atomization free energy at 298.15 K (kcal/mol): -1741.1667925521