Molecule SMILES: Cn1cc(nc1)C2CC2
Rotational constants A, B, C (GHz): 4.28253, 1.00497, 0.87488
Dipole moment mu (Debye): 3.4888
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 1368.7353
Zero-point vibrational energy (Hartree): 0.160784
Internal energy at 0 K (Hartree): -382.096531
Internal energy at 298.15 K (Hartree): -382.087898
Enthalpy at 298.15 K (Hartree): -382.086953
Free energy at 298.15 K (Hartree): -382.131757
Heat capacity at 298.15 K (cal/mol K): 31.473
Atomization energy at 0 K (kcal/mol): -1881.695550575
Atomization energy at 298.15 K (kcal/mol): -1893.165160077
Atomization enthalpy at 298.15 K (kcal/mol): -1903.833440586
Atomization free energy at 298.15 K (kcal/mol): -1754.185094266