Molecule SMILES: C1Cc2c(non2)C1
Rotational constants A, B, C (GHz): 4.69941, 2.06778, 1.48764
Dipole moment mu (Debye): 4.538
Isotropic polarizability alpha (Bohr^3): 62.35
HOMO energy (Hartree): -0.2877
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 798.0189
Zero-point vibrational energy (Hartree): 0.109816
Internal energy at 0 K (Hartree): -378.693321
Internal energy at 298.15 K (Hartree): -378.68745
Enthalpy at 298.15 K (Hartree): -378.686506
Free energy at 298.15 K (Hartree): -378.723329
Heat capacity at 298.15 K (cal/mol K): 22.691
Atomization energy at 0 K (kcal/mol): -1396.5350846981
Atomization energy at 298.15 K (kcal/mol): -1405.29385532
Atomization enthalpy at 298.15 K (kcal/mol): -1412.998410822
Atomization free energy at 298.15 K (kcal/mol): -1301.363304704