Molecule SMILES: C1Cc2c([nH]nc2O)C1
Rotational constants A, B, C (GHz): 3.19962, 1.50075, 1.04538
Dipole moment mu (Debye): 2.3072
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1106.5515
Zero-point vibrational energy (Hartree): 0.139814
Internal energy at 0 K (Hartree): -418.039942
Internal energy at 298.15 K (Hartree): -418.032509
Enthalpy at 298.15 K (Hartree): -418.031565
Free energy at 298.15 K (Hartree): -418.071703
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1709.852210925
Atomization energy at 298.15 K (kcal/mol): -1720.29709823
Atomization enthalpy at 298.15 K (kcal/mol): -1729.780014238
Atomization free energy at 298.15 K (kcal/mol): -1593.282374031