Molecule SMILES: Cc1c([nH]cn1)C2CC2
Rotational constants A, B, C (GHz): 2.97596, 1.28587, 0.97275
Dipole moment mu (Debye): 3.5141
Isotropic polarizability alpha (Bohr^3): 83.94
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2344
Electronic spatial extent r2 (Bohr^2): 1243.6311
Zero-point vibrational energy (Hartree): 0.160719
Internal energy at 0 K (Hartree): -382.105059
Internal energy at 298.15 K (Hartree): -382.096414
Enthalpy at 298.15 K (Hartree): -382.09547
Free energy at 298.15 K (Hartree): -382.139244
Heat capacity at 298.15 K (cal/mol K): 32.098
Atomization energy at 0 K (kcal/mol): -1887.046947327
Atomization energy at 298.15 K (kcal/mol): -1898.509026721
Atomization enthalpy at 298.15 K (kcal/mol): -1909.177934739
Atomization free energy at 298.15 K (kcal/mol): -1758.883254149