Molecule SMILES: Cc1[nH]nc(n1)C2CC2
Rotational constants A, B, C (GHz): 5.48702, 0.96025, 0.87826
Dipole moment mu (Debye): 2.5765
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1358.4034
Zero-point vibrational energy (Hartree): 0.149357
Internal energy at 0 K (Hartree): -398.158129
Internal energy at 298.15 K (Hartree): -398.149584
Enthalpy at 298.15 K (Hartree): -398.14864
Free energy at 298.15 K (Hartree): -398.193329
Heat capacity at 298.15 K (cal/mol K): 30.738
Atomization energy at 0 K (kcal/mol): -1771.744678613
Atomization energy at 298.15 K (kcal/mol): -1782.380328654
Atomization enthalpy at 298.15 K (kcal/mol): -1792.456240667
Atomization free energy at 298.15 K (kcal/mol): -1650.595281037