Molecule SMILES: c1c[nH]nc1CC2CC2
Rotational constants A, B, C (GHz): 4.63923, 0.89775, 0.8531
Dipole moment mu (Debye): 2.0406
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1406.7927
Zero-point vibrational energy (Hartree): 0.161755
Internal energy at 0 K (Hartree): -382.081338
Internal energy at 298.15 K (Hartree): -382.073159
Enthalpy at 298.15 K (Hartree): -382.072215
Free energy at 298.15 K (Hartree): -382.115569
Heat capacity at 298.15 K (cal/mol K): 30.76
Atomization energy at 0 K (kcal/mol): -1872.1618063381
Atomization energy at 298.15 K (kcal/mol): -1883.916304926
Atomization enthalpy at 298.15 K (kcal/mol): -1894.585212944
Atomization free energy at 298.15 K (kcal/mol): -1744.0269785741