Molecule SMILES: Cc1c(n[nH]n1)C
Rotational constants A, B, C (GHz): 3.59589, 3.41248, 1.78973
Dipole moment mu (Debye): 0.6497
Isotropic polarizability alpha (Bohr^3): 58.7
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 693.1978
Zero-point vibrational energy (Hartree): 0.114674
Internal energy at 0 K (Hartree): -320.779994
Internal energy at 298.15 K (Hartree): -320.773005
Enthalpy at 298.15 K (Hartree): -320.772061
Free energy at 298.15 K (Hartree): -320.811211
Heat capacity at 298.15 K (cal/mol K): 24.293
Atomization energy at 0 K (kcal/mol): -1342.500284708
Atomization energy at 298.15 K (kcal/mol): -1350.556872759
Atomization enthalpy at 298.15 K (kcal/mol): -1358.26205577
Atomization free energy at 298.15 K (kcal/mol): -1250.476717367