Molecule SMILES: Cc1c(nc[nH]1)C(C)C
Rotational constants A, B, C (GHz): 2.4591, 1.28656, 1.04085
Dipole moment mu (Debye): 3.5624
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2071
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1277.6055
Zero-point vibrational energy (Hartree): 0.182841
Internal energy at 0 K (Hartree): -383.330311
Internal energy at 298.15 K (Hartree): -383.320581
Enthalpy at 298.15 K (Hartree): -383.319637
Free energy at 298.15 K (Hartree): -383.365175
Heat capacity at 298.15 K (cal/mol K): 35.77
Atomization energy at 0 K (kcal/mol): -2028.0519846811
Atomization energy at 298.15 K (kcal/mol): -2040.6103222981
Atomization enthalpy at 298.15 K (kcal/mol): -2052.465222326
Atomization free energy at 298.15 K (kcal/mol): -1886.9434083421