Molecule SMILES: Cc1cc(=O)c(co1)N
Rotational constants A, B, C (GHz): 3.30244, 1.34338, 0.96154
Dipole moment mu (Debye): 3.4726
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1178.4127
Zero-point vibrational energy (Hartree): 0.125061
Internal energy at 0 K (Hartree): -437.943907
Internal energy at 298.15 K (Hartree): -437.935736
Enthalpy at 298.15 K (Hartree): -437.934791
Free energy at 298.15 K (Hartree): -437.976441
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1661.8603226051
Atomization energy at 298.15 K (kcal/mol): -1670.953555524
Atomization enthalpy at 298.15 K (kcal/mol): -1679.8428480181
Atomization free energy at 298.15 K (kcal/mol): -1552.5131143011