Molecule SMILES: Cc1c([nH]nn1)C2CC2
Rotational constants A, B, C (GHz): 2.99986, 1.28882, 0.9768
Dipole moment mu (Debye): 4.8939
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1223.5819
Zero-point vibrational energy (Hartree): 0.148703
Internal energy at 0 K (Hartree): -398.125841
Internal energy at 298.15 K (Hartree): -398.117264
Enthalpy at 298.15 K (Hartree): -398.116319
Free energy at 298.15 K (Hartree): -398.16091
Heat capacity at 298.15 K (cal/mol K): 30.95
Atomization energy at 0 K (kcal/mol): -1751.483668021
Atomization energy at 298.15 K (kcal/mol): -1762.099237774
Atomization enthalpy at 298.15 K (kcal/mol): -1772.174522278
Atomization free energy at 298.15 K (kcal/mol): -1630.2520667661