Molecule SMILES: c1c([nH]cn1)CC2CC2
Rotational constants A, B, C (GHz): 4.71466, 0.87842, 0.84112
Dipole moment mu (Debye): 3.7777
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1420.7701
Zero-point vibrational energy (Hartree): 0.161833
Internal energy at 0 K (Hartree): -382.097012
Internal energy at 298.15 K (Hartree): -382.088843
Enthalpy at 298.15 K (Hartree): -382.087898
Free energy at 298.15 K (Hartree): -382.131039
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1881.9973824041
Atomization energy at 298.15 K (kcal/mol): -1893.7581560821
Atomization enthalpy at 298.15 K (kcal/mol): -1904.426436591
Atomization free energy at 298.15 K (kcal/mol): -1753.7345428041