Molecule SMILES: Cc1c[nH]nc1C(=O)C
Rotational constants A, B, C (GHz): 2.57147, 1.55678, 0.98134
Dipole moment mu (Debye): 4.0487
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1172.2617
Zero-point vibrational energy (Hartree): 0.136095
Internal energy at 0 K (Hartree): -418.063226
Internal energy at 298.15 K (Hartree): -418.054336
Enthalpy at 298.15 K (Hartree): -418.053392
Free energy at 298.15 K (Hartree): -418.097335
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1724.463130481
Atomization energy at 298.15 K (kcal/mol): -1733.993737173
Atomization enthalpy at 298.15 K (kcal/mol): -1743.476653181
Atomization free energy at 298.15 K (kcal/mol): -1609.366684719