Molecule SMILES: c1c(cn[nH]1)CC2CC2
Rotational constants A, B, C (GHz): 4.75913, 0.86855, 0.81046
Dipole moment mu (Debye): 2.1349
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1444.7466
Zero-point vibrational energy (Hartree): 0.161882
Internal energy at 0 K (Hartree): -382.078285
Internal energy at 298.15 K (Hartree): -382.070091
Enthalpy at 298.15 K (Hartree): -382.069147
Free energy at 298.15 K (Hartree): -382.11277
Heat capacity at 298.15 K (cal/mol K): 30.654
Atomization energy at 0 K (kcal/mol): -1870.2460213611
Atomization energy at 298.15 K (kcal/mol): -1881.9911073141
Atomization enthalpy at 298.15 K (kcal/mol): -1892.660015332
Atomization free energy at 298.15 K (kcal/mol): -1742.2705808831