Molecule SMILES: Cc1c2n(nn1)CCO2
Rotational constants A, B, C (GHz): 3.27692, 1.61288, 1.1062
Dipole moment mu (Debye): 4.8958
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 1060.2038
Zero-point vibrational energy (Hartree): 0.126437
Internal energy at 0 K (Hartree): -434.060436
Internal energy at 298.15 K (Hartree): -434.052752
Enthalpy at 298.15 K (Hartree): -434.051807
Free energy at 298.15 K (Hartree): -434.09356
Heat capacity at 298.15 K (cal/mol K): 27.473
Atomization energy at 0 K (kcal/mol): -1574.1082090271
Atomization energy at 298.15 K (kcal/mol): -1583.50641132
Atomization enthalpy at 298.15 K (kcal/mol): -1592.395703814
Atomization free energy at 298.15 K (kcal/mol): -1464.7710408671