Molecule SMILES: Cc1c(c(co1)C=O)N
Rotational constants A, B, C (GHz): 3.29088, 1.21109, 0.8915
Dipole moment mu (Debye): 4.2129
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 1247.2729
Zero-point vibrational energy (Hartree): 0.123668
Internal energy at 0 K (Hartree): -437.92671
Internal energy at 298.15 K (Hartree): -437.917796
Enthalpy at 298.15 K (Hartree): -437.916852
Free energy at 298.15 K (Hartree): -437.960483
Heat capacity at 298.15 K (cal/mol K): 31.826
Atomization energy at 0 K (kcal/mol): -1651.0690503321
Atomization energy at 298.15 K (kcal/mol): -1659.6960440641
Atomization enthalpy at 298.15 K (kcal/mol): -1668.585964067
Atomization free energy at 298.15 K (kcal/mol): -1542.499325679