Molecule SMILES: Cc1c(c(c[nH]1)C=O)N
Rotational constants A, B, C (GHz): 3.27509, 1.20248, 0.88544
Dipole moment mu (Debye): 4.9362
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.1901
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.1661
Electronic spatial extent r2 (Bohr^2): 1267.2678
Zero-point vibrational energy (Hartree): 0.136094
Internal energy at 0 K (Hartree): -418.060545
Internal energy at 298.15 K (Hartree): -418.051228
Enthalpy at 298.15 K (Hartree): -418.050284
Free energy at 298.15 K (Hartree): -418.094926
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1722.780778852
Atomization energy at 298.15 K (kcal/mol): -1732.043439201
Atomization enthalpy at 298.15 K (kcal/mol): -1741.526355209
Atomization free energy at 298.15 K (kcal/mol): -1607.855015538