Molecule SMILES: Cc1c(ncoc1=O)C
Rotational constants A, B, C (GHz): 2.36351, 1.83799, 1.0472
Dipole moment mu (Debye): 2.83
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0553
HOMO-LUMO gap (Hartree): 0.1948
Electronic spatial extent r2 (Bohr^2): 1096.7171
Zero-point vibrational energy (Hartree): 0.123694
Internal energy at 0 K (Hartree): -437.961849
Internal energy at 298.15 K (Hartree): -437.953266
Enthalpy at 298.15 K (Hartree): -437.952322
Free energy at 298.15 K (Hartree): -437.995854
Heat capacity at 298.15 K (cal/mol K): 30.489
Atomization energy at 0 K (kcal/mol): -1673.119089083
Atomization energy at 298.15 K (kcal/mol): -1681.953788294
Atomization enthalpy at 298.15 K (kcal/mol): -1690.843708297
Atomization free energy at 298.15 K (kcal/mol): -1564.6949465181