Molecule SMILES: Cc1c(ncc(=O)[nH]1)C
Rotational constants A, B, C (GHz): 2.94469, 1.4171, 0.96823
Dipole moment mu (Debye): 4.6736
Isotropic polarizability alpha (Bohr^3): 81.47
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0541
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 1187.2592
Zero-point vibrational energy (Hartree): 0.136217
Internal energy at 0 K (Hartree): -418.081247
Internal energy at 298.15 K (Hartree): -418.072503
Enthalpy at 298.15 K (Hartree): -418.071559
Free energy at 298.15 K (Hartree): -418.115481
Heat capacity at 298.15 K (cal/mol K): 31.53
Atomization energy at 0 K (kcal/mol): -1735.7714701701
Atomization energy at 298.15 K (kcal/mol): -1745.3936931761
Atomization enthalpy at 298.15 K (kcal/mol): -1754.876609184
Atomization free energy at 298.15 K (kcal/mol): -1620.753463033